08-Jun-2004 20:29:50
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
___________________________________________________________________
CYANA 1.0.6 (gnu-lam)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
___________________________________________________________________
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
Sequence file "at3g51030.seq" read, 124 residues.
cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- CANDID: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID: candid peaks=n15no,c13no,c13noar prot=at3g51030 calculation=ANNEAL
======================= Check ========================
- candid: peakcheck peaks=n15no,c13no,c13noar prot=at3g51030
------------------------------------------------------------
Peak list : n15no
Proton list: at3g51030
- peakcheck: read prot at3g51030 unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- peakcheck: read peaks n15no
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
CG2 ILE 19 58.046 11.300 27.000
CB THR 23 31.514 64.700 75.700
HB3 ASP- 44 1.345 1.700 3.780
CE3 TRP 49 121.953 117.630 121.930
NE1 TRP 49 134.864 126.260 132.070
N GLY 51 121.378 99.100 120.100
CG PRO 52 28.730 24.100 28.600
N CYS 53 110.833 111.200 132.300
CG1 ILE 56 31.788 16.500 30.870
CD1 ILE 56 56.428 8.000 18.000
CA ALA 57 57.398 47.150 57.300
CB ALA 57 57.722 14.500 24.200
QE PHE 60 7.630 5.560 7.510
HA ALA 64 2.841 2.940 6.160
CG2 VAL 70 63.870 15.300 26.200
HN VAL 83 6.591 6.680 10.150
CG2 VAL 83 62.252 15.300 26.200
HD1 TRP 87 7.750 5.930 7.430
HZ2 TRP 87 7.614 6.290 7.570
CD1 ILE 89 50.604 8.000 18.000
CG1 VAL 107 63.870 15.300 26.200
CG2 VAL 107 62.575 15.300 26.200
CA THR 118 26.013 56.800 69.100
CB THR 118 26.660 64.700 75.700
CG2 THR 118 62.252 17.500 25.700
CA ILE 119 66.884 55.200 66.600
CB ALA 124 61.605 14.500 24.200
27 shifts outside expected range.
- 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 : c13no
Proton list: at3g51030
- peakcheck: read prot at3g51030 unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- peakcheck: read peaks c13no
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
0 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
0 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: at3g51030
- peakcheck: read prot at3g51030 unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- peakcheck: read peaks c13noar
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
0 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
0 deviations larger than tolerance.
=================== CANDID cycle 1 ===================
- candid: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- candid:loadlists: read prot at3g51030.prot unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 4047 peaks set.
- candid:loadlists: peaks select none
0 of 4047 peaks, 0 of 4047 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 4047 peaks deleted.
- candid:loadlists: peaks select "! *, *"
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 2965 of 9547 assignments selected.
- candid:standard: atom calibrate * peaklist=1 dref=4.0
Calibration constant 1.00E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
928 upper limits added, 0/1 at lower/upper bound, average 3.94 A.
- candid: write upl n15no-cycle1.upl
Distance constraint file "n15no-cycle1.upl" written, 928 upper limits, 2768 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 23 2.5%
3.00-3.99 A: 480 51.7%
4.00-4.99 A: 417 44.9%
5.00-5.99 A: 8 0.9%
6.00- A: 0 0.0%
All: 928 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 5897 of 9547 assignments selected.
- candid:standard: atom calibrate * peaklist=2 dref=4.0
Calibration constant 4.94E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2145 upper limits added, 36/29 at lower/upper bound, average 3.73 A.
- candid: write upl c13no-cycle1.upl
Distance constraint file "c13no-cycle1.upl" written, 2145 upper limits, 5130 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 246 11.5%
3.00-3.99 A: 1189 55.4%
4.00-4.99 A: 648 30.2%
5.00-5.99 A: 62 2.9%
6.00- A: 0 0.0%
All: 2145 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 685 of 9547 assignments selected.
- candid:standard: atom calibrate * peaklist=3 dref=4.0
Calibration constant 2.67E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
192 upper limits added, 1/0 at lower/upper bound, average 3.58 A.
- candid: write upl c13noar-cycle1.upl
Distance constraint file "c13noar-cycle1.upl" written, 192 upper limits, 632 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 14 7.3%
3.00-3.99 A: 161 83.9%
4.00-4.99 A: 17 8.9%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 192 100.0%
- candid: distance delete
632 distance constraints deleted.
- candid: read upl n15no-cycle1.upl append
Distance constraint file "n15no-cycle1.upl" read, 928 upper limits, 2768 assignments.
- candid: read upl c13no-cycle1.upl append
Distance constraint file "c13no-cycle1.upl" read, 2145 upper limits, 5130 assignments.
- candid: distance unique
243 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle1.upl append
Distance constraint file "c13noar-cycle1.upl" read, 192 upper limits, 632 assignments.
- candid: distance unique
6 duplicate distance constraints deleted.
- candid: distance select "*, * levels=4.. multiple=ifall"
358 of 3016 distance constraints, 1197 of 8174 assignments selected.
- candid: distance combine support=0.0..10000.0 combination=advanced
358 constraints: 2 unchanged, 356 combined, 0 deleted.
- candid: distance select "*, *"
3016 of 3016 distance constraints, 9460 of 9460 assignments selected.
- candid: distance multiple
1078 distance constraints deleted.
- candid: write upl cycle1.upl
Distance constraint file "cycle1.upl" written, 1938 upper limits, 7210 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 93 4.8%
3.00-3.99 A: 1273 65.7%
4.00-4.99 A: 542 28.0%
5.00-5.99 A: 30 1.5%
6.00- A: 0 0.0%
All: 1938 100.0%
- CANDID:ANNEAL: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID:ANNEAL: read upl cycle1.upl
Distance constraint file "cycle1.upl" read, 1938 upper limits, 7210 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 42587).
Structure annealed in 63 s, f = 141.888.
Structure annealed in 64 s, f = 162.553.
Structure annealed in 62 s, f = 160.913.
Structure annealed in 61 s, f = 129.369.
Structure annealed in 64 s, f = 132.894.
Structure annealed in 63 s, f = 147.000.
Structure annealed in 62 s, f = 185.342.
Structure annealed in 64 s, f = 178.652.
Structure annealed in 64 s, f = 176.810.
Structure annealed in 64 s, f = 146.120.
Structure annealed in 63 s, f = 158.705.
Structure annealed in 63 s, f = 210.338.
Structure annealed in 63 s, f = 169.966.
Structure annealed in 64 s, f = 276.436.
Structure annealed in 62 s, f = 203.839.
Structure annealed in 63 s, f = 167.087.
Structure annealed in 63 s, f = 186.408.
Structure annealed in 63 s, f = 206.789.
Structure annealed in 63 s, f = 175.812.
Structure annealed in 64 s, f = 209.416.
Structure annealed in 61 s, f = 158.851.
Structure annealed in 61 s, f = 157.673.
Structure annealed in 62 s, f = 187.890.
Structure annealed in 63 s, f = 181.788.
Structure annealed in 62 s, f = 183.663.
Structure annealed in 63 s, f = 214.117.
Structure annealed in 63 s, f = 159.435.
Structure annealed in 64 s, f = 160.341.
Structure annealed in 63 s, f = 183.081.
Structure annealed in 65 s, f = 154.541.
Structure annealed in 63 s, f = 110.612.
Structure annealed in 63 s, f = 100.300.
Structure annealed in 62 s, f = 83.5271.
Structure annealed in 65 s, f = 198.997.
Structure annealed in 62 s, f = 203.734.
Structure annealed in 63 s, f = 203.478.
Structure annealed in 65 s, f = 158.803.
Structure annealed in 62 s, f = 171.702.
Structure annealed in 62 s, f = 132.157.
Structure annealed in 63 s, f = 106.474.
Structure annealed in 61 s, f = 229.873.
Structure annealed in 62 s, f = 247.048.
Structure annealed in 63 s, f = 137.455.
Structure annealed in 63 s, f = 207.666.
Structure annealed in 62 s, f = 213.416.
Structure annealed in 63 s, f = 196.554.
Structure annealed in 63 s, f = 119.733.
Structure annealed in 63 s, f = 209.687.
Structure annealed in 61 s, f = 102.086.
Structure annealed in 62 s, f = 171.291.
Structure annealed in 63 s, f = 164.819.
Structure annealed in 63 s, f = 186.956.
Structure annealed in 63 s, f = 164.576.
Structure annealed in 63 s, f = 176.832.
Structure annealed in 64 s, f = 201.538.
Structure annealed in 63 s, f = 178.207.
Structure annealed in 61 s, f = 78.7201.
Structure annealed in 65 s, f = 163.408.
Structure annealed in 61 s, f = 159.595.
Structure annealed in 62 s, f = 219.697.
Structure annealed in 62 s, f = 205.703.
Structure annealed in 63 s, f = 281.582.
Structure annealed in 61 s, f = 153.104.
Structure annealed in 63 s, f = 99.4650.
Structure annealed in 64 s, f = 197.045.
Structure annealed in 64 s, f = 174.405.
Structure annealed in 63 s, f = 254.321.
Structure annealed in 61 s, f = 123.492.
Structure annealed in 63 s, f = 122.509.
Structure annealed in 63 s, f = 180.980.
Structure annealed in 63 s, f = 105.957.
Structure annealed in 62 s, f = 143.783.
Structure annealed in 61 s, f = 131.509.
Structure annealed in 62 s, f = 202.500.
Structure annealed in 63 s, f = 158.465.
Structure annealed in 63 s, f = 175.685.
Structure annealed in 59 s, f = 135.909.
Structure annealed in 63 s, f = 138.011.
Structure annealed in 62 s, f = 208.532.
Structure annealed in 64 s, f = 215.087.
Structure annealed in 61 s, f = 120.226.
Structure annealed in 64 s, f = 199.011.
Structure annealed in 63 s, f = 156.230.
Structure annealed in 63 s, f = 173.980.
Structure annealed in 63 s, f = 221.053.
Structure annealed in 63 s, f = 165.175.
Structure annealed in 63 s, f = 155.339.
Structure annealed in 62 s, f = 200.883.
Structure annealed in 64 s, f = 216.720.
Structure annealed in 63 s, f = 231.220.
Structure annealed in 63 s, f = 178.552.
Structure annealed in 64 s, f = 187.924.
Structure annealed in 64 s, f = 77.0199.
Structure annealed in 63 s, f = 187.050.
Structure annealed in 63 s, f = 194.231.
Structure annealed in 62 s, f = 157.898.
Structure annealed in 61 s, f = 129.902.
Structure annealed in 61 s, f = 184.204.
Structure annealed in 59 s, f = 114.203.
Structure annealed in 60 s, f = 156.764.
100 structures finished in 314 s (3 s/structure).
- CANDID:ANNEAL: overview cycle1 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 77.02 6 84.1 2.20 39 36.5 0.50 44 607.3 35.31
2 78.72 5 81.5 2.44 50 38.3 0.68 30 498.9 26.34
3 83.53 5 85.0 2.35 32 36.6 0.58 43 591.0 28.42
4 99.47 4 95.9 2.23 65 50.3 0.67 44 698.1 39.35
5 100.30 5 99.2 2.28 54 45.2 0.62 45 582.3 30.11
6 102.08 5 92.0 2.46 40 37.7 0.58 45 817.7 63.23
7 105.96 6 98.7 2.41 62 47.6 0.62 54 754.2 30.20
8 106.47 7 99.0 2.13 58 43.9 0.81 37 645.6 44.53
9 110.61 4 93.9 2.41 64 47.3 0.59 53 919.1 38.07
10 114.20 6 106.0 2.20 65 48.6 0.61 45 793.6 47.40
11 119.73 5 91.8 2.29 52 44.7 0.67 52 1089.7 61.80
12 120.23 4 101.1 2.86 54 43.9 0.64 46 829.3 80.87
13 122.51 5 106.3 2.71 69 52.3 0.57 49 846.1 43.33
14 123.49 5 104.6 2.09 80 56.6 0.74 55 869.3 46.87
15 129.37 7 105.5 3.29 56 44.8 0.65 39 746.9 70.26
16 129.90 4 108.3 2.40 80 59.2 0.63 56 985.6 81.68
17 131.51 5 107.2 2.58 64 50.2 0.66 57 998.4 70.59
18 132.16 5 110.1 2.50 61 45.8 0.50 47 853.8102.44
19 132.89 5 106.6 2.12 82 59.6 0.66 62 1095.2 50.15
20 135.91 7 110.0 2.08 80 61.0 0.76 54 906.8 67.52
Ave 112.80 5 99.3 2.40 60 47.5 0.64 48 806.4 52.92
+/- 17.86 1 8.6 0.29 14 7.3 0.07 7 164.1 20.45
Min 77.02 4 81.5 2.08 32 36.5 0.50 30 498.9 26.34
Max 135.91 7 110.1 3.29 82 61.0 0.81 62 1095.2102.44
Overview file "cycle1.ovw" written.
DG coordinate file "cycle1.cor" written, 20 conformers.
=================== CANDID cycle 2 ===================
- candid: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- candid: read cor cycle1.cor
DG coordinate file "cycle1.cor" read, 20 conformers.
- candid: read upl cycle1.upl
Distance constraint file "cycle1.upl" read, 1938 upper limits, 7210 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 4047 peaks set.
- candid:loadlists: peaks select none
0 of 4047 peaks, 0 of 4047 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 4047 peaks deleted.
- candid:loadlists: peaks select "! *, *"
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ
able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0
0 quality=0.2
Peaks:
selected : 1103
with diagonal assignment : 129
without assignment possibility : 2
with one assignment possibility : 47
with multiple assignment possibilities : 925
with given assignment possibilities : 0
with unique volume contribution : 442
with multiple volume contributions : 530
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 39
with assignment : 1064
with unique assignment : 550
with multiple assignment : 514
with reference assignment : 129
with identical reference assignment : 110
with compatible reference assignment : 19
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 935
Atoms with eliminated volume contribution > 2.5:
Peaks:
selected : 2700
with diagonal assignment : 465
without assignment possibility : 4
with one assignment possibility : 113
with multiple assignment possibilities : 2118
with given assignment possibilities : 0
with unique volume contribution : 1216
with multiple volume contributions : 1015
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 82
with assignment : 2618
with unique assignment : 1522
with multiple assignment : 1096
with reference assignment : 1605
with identical reference assignment : 1015
with compatible reference assignment : 582
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 1013
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD2 LEU 40 2.7
QD PHE 59 2.7
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 8
with one assignment possibility : 20
with multiple assignment possibilities : 184
with given assignment possibilities : 0
with unique volume contribution : 67
with multiple volume contributions : 137
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 18
with assignment : 226
with unique assignment : 98
with multiple assignment : 128
with reference assignment : 32
with identical reference assignment : 31
with compatible reference assignment : 1
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 194
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 2057 of 7172 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 9.15E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 4554 of 7172 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.03E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 561 of 7172 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.45E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 7172 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1955 of 6878 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 8.89E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
923 upper limits added, 0/1 at lower/upper bound, average 3.85 A.
- candid: write upl n15no-cycle2.upl
Distance constraint file "n15no-cycle2.upl" written, 923 upper limits, 1753 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 36 3.9%
3.00-3.99 A: 506 54.8%
4.00-4.99 A: 378 41.0%
5.00-5.99 A: 3 0.3%
6.00- A: 0 0.0%
All: 923 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 4376 of 6878 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.96E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2114 upper limits added, 74/21 at lower/upper bound, average 3.43 A.
- candid: write upl c13no-cycle2.upl
Distance constraint file "c13no-cycle2.upl" written, 2114 upper limits, 3578 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 466 22.0%
3.00-3.99 A: 1374 65.0%
4.00-4.99 A: 242 11.4%
5.00-5.99 A: 32 1.5%
6.00- A: 0 0.0%
All: 2114 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 547 of 6878 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.53E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
189 upper limits added, 0/7 at lower/upper bound, average 4.77 A.
- candid: write upl c13noar-cycle2.upl
Distance constraint file "c13noar-cycle2.upl" written, 189 upper limits, 491 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 13 6.9%
4.00-4.99 A: 107 56.6%
5.00-5.99 A: 69 36.5%
6.00- A: 0 0.0%
All: 189 100.0%
- candid: distance delete
491 distance constraints deleted.
- candid: read upl n15no-cycle2.upl append
Distance constraint file "n15no-cycle2.upl" read, 923 upper limits, 1753 assignments.
- candid: read upl c13no-cycle2.upl append
Distance constraint file "c13no-cycle2.upl" read, 2114 upper limits, 3578 assignments.
- candid: distance unique
492 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle2.upl append
Distance constraint file "c13noar-cycle2.upl" read, 189 upper limits, 491 assignments.
- candid: distance unique
25 duplicate distance constraints deleted.
- candid: distance select "*, * levels=4.. multiple=ifall"
296 of 2709 distance constraints, 858 of 5212 assignments selected.
- candid: distance combine support=0.0..10000.0 combination=advanced equal
296 constraints: 0 unchanged, 296 combined, 0 deleted.
- candid: distance select "*, *"
2709 of 2709 distance constraints, 6070 of 6070 assignments selected.
- candid: distance multiple
812 distance constraints deleted.
- candid: write upl cycle2.upl
Distance constraint file "cycle2.upl" written, 1897 upper limits, 4814 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 211 11.1%
3.00-3.99 A: 1213 63.9%
4.00-4.99 A: 422 22.2%
5.00-5.99 A: 51 2.7%
6.00- A: 0 0.0%
All: 1897 100.0%
- CANDID:ANNEAL: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID:ANNEAL: read upl cycle2.upl
Distance constraint file "cycle2.upl" read, 1897 upper limits, 4814 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 42587).
Structure annealed in 53 s, f = 149.364.
Structure annealed in 52 s, f = 45.0446.
Structure annealed in 52 s, f = 161.029.
Structure annealed in 50 s, f = 43.8351.
Structure annealed in 54 s, f = 119.122.
Structure annealed in 53 s, f = 141.072.
Structure annealed in 52 s, f = 80.6308.
Structure annealed in 52 s, f = 94.9176.
Structure annealed in 53 s, f = 141.363.
Structure annealed in 52 s, f = 151.885.
Structure annealed in 55 s, f = 131.820.
Structure annealed in 55 s, f = 195.040.
Structure annealed in 52 s, f = 123.702.
Structure annealed in 53 s, f = 160.943.
Structure annealed in 52 s, f = 132.664.
Structure annealed in 53 s, f = 144.187.
Structure annealed in 51 s, f = 91.4694.
Structure annealed in 51 s, f = 40.0977.
Structure annealed in 52 s, f = 119.617.
Structure annealed in 52 s, f = 46.4406.
Structure annealed in 52 s, f = 79.6275.
Structure annealed in 52 s, f = 113.746.
Structure annealed in 51 s, f = 136.250.
Structure annealed in 51 s, f = 160.268.
Structure annealed in 51 s, f = 102.182.
Structure annealed in 52 s, f = 56.1486.
Structure annealed in 51 s, f = 45.0155.
Structure annealed in 52 s, f = 118.189.
Structure annealed in 54 s, f = 128.859.
Structure annealed in 53 s, f = 43.1372.
Structure annealed in 53 s, f = 87.8040.
Structure annealed in 53 s, f = 142.773.
Structure annealed in 52 s, f = 98.9887.
Structure annealed in 52 s, f = 64.1331.
Structure annealed in 52 s, f = 50.9982.
Structure annealed in 51 s, f = 91.9852.
Structure annealed in 52 s, f = 127.700.
Structure annealed in 52 s, f = 65.4187.
Structure annealed in 54 s, f = 59.2558.
Structure annealed in 52 s, f = 163.614.
Structure annealed in 53 s, f = 131.082.
Structure annealed in 52 s, f = 48.5481.
Structure annealed in 53 s, f = 53.0131.
Structure annealed in 52 s, f = 107.269.
Structure annealed in 49 s, f = 46.4281.
Structure annealed in 51 s, f = 65.0226.
Structure annealed in 52 s, f = 53.9372.
Structure annealed in 50 s, f = 48.4994.
Structure annealed in 51 s, f = 106.463.
Structure annealed in 52 s, f = 102.936.
Structure annealed in 52 s, f = 97.6167.
Structure annealed in 52 s, f = 120.697.
Structure annealed in 52 s, f = 103.520.
Structure annealed in 53 s, f = 102.573.
Structure annealed in 52 s, f = 83.2596.
Structure annealed in 53 s, f = 53.6512.
Structure annealed in 52 s, f = 55.6598.
Structure annealed in 53 s, f = 158.987.
Structure annealed in 52 s, f = 113.919.
Structure annealed in 50 s, f = 111.983.
Structure annealed in 52 s, f = 116.734.
Structure annealed in 52 s, f = 115.801.
Structure annealed in 52 s, f = 61.6558.
Structure annealed in 53 s, f = 159.579.
Structure annealed in 51 s, f = 81.1186.
Structure annealed in 51 s, f = 53.8625.
Structure annealed in 52 s, f = 125.881.
Structure annealed in 52 s, f = 61.1759.
Structure annealed in 53 s, f = 95.8519.
Structure annealed in 52 s, f = 46.6481.
Structure annealed in 52 s, f = 47.3310.
Structure annealed in 54 s, f = 126.630.
Structure annealed in 52 s, f = 170.804.
Structure annealed in 52 s, f = 58.1113.
Structure annealed in 53 s, f = 60.7949.
Structure annealed in 52 s, f = 115.184.
Structure annealed in 50 s, f = 110.728.
Structure annealed in 51 s, f = 39.9705.
Structure annealed in 51 s, f = 47.9397.
Structure annealed in 52 s, f = 58.7451.
Structure annealed in 53 s, f = 53.8774.
Structure annealed in 53 s, f = 105.426.
Structure annealed in 53 s, f = 154.079.
Structure annealed in 53 s, f = 123.858.
Structure annealed in 53 s, f = 148.634.
Structure annealed in 52 s, f = 136.423.
Structure annealed in 50 s, f = 52.9553.
Structure annealed in 52 s, f = 189.915.
Structure annealed in 51 s, f = 51.7792.
Structure annealed in 52 s, f = 43.2966.
Structure annealed in 52 s, f = 52.9997.
Structure annealed in 51 s, f = 48.3975.
Structure annealed in 52 s, f = 197.388.
Structure annealed in 52 s, f = 49.1333.
Structure annealed in 54 s, f = 133.404.
Structure annealed in 54 s, f = 190.200.
Structure annealed in 50 s, f = 59.3337.
Structure annealed in 52 s, f = 162.127.
Structure annealed in 41 s, f = 164.732.
Structure annealed in 41 s, f = 133.510.
100 structures finished in 260 s (2 s/structure).
- CANDID:ANNEAL: overview cycle2 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 39.97 6 62.6 1.65 19 21.5 0.65 22 303.6 30.87
2 40.10 5 60.1 1.65 23 26.3 0.64 27 346.2 31.39
3 43.14 7 68.5 1.70 14 21.9 0.61 18 333.8 32.98
4 43.30 9 64.5 1.60 9 19.4 0.69 18 334.1 26.55
5 43.84 6 67.2 1.61 20 26.6 0.64 22 321.5 34.99
6 45.02 8 62.9 1.70 14 26.5 0.63 24 399.5 33.40
7 45.04 8 68.0 1.80 25 24.2 0.70 19 326.3 28.22
8 46.43 5 67.2 1.62 18 25.6 0.74 31 391.4 31.89
9 46.44 7 66.9 1.58 21 26.1 0.63 27 425.5 32.80
10 46.65 8 70.6 1.62 16 22.2 0.69 24 354.1 30.98
11 47.33 8 67.4 1.75 16 23.6 0.75 31 410.5 26.88
12 47.94 10 70.8 1.61 14 24.9 0.76 16 308.9 25.43
13 48.40 11 72.1 1.65 18 21.7 0.72 18 328.3 30.23
14 48.50 6 71.6 1.59 28 26.2 0.67 21 394.3 29.58
15 48.55 9 65.7 2.02 29 29.1 0.67 23 335.6 29.08
16 49.13 10 72.1 1.86 20 23.4 0.58 25 365.8 34.68
17 51.00 11 76.1 2.26 10 23.3 0.70 20 322.3 22.41
18 51.78 9 72.7 1.92 14 22.9 0.72 29 408.9 24.38
19 52.95 8 75.9 1.34 24 28.3 0.67 29 405.2 28.11
20 53.00 10 74.0 1.70 27 31.5 0.73 26 420.4 25.89
Ave 46.92 8 68.8 1.71 19 24.8 0.68 24 361.8 29.54
+/- 3.65 2 4.3 0.19 6 2.9 0.05 4 39.8 3.42
Min 39.97 5 60.1 1.34 9 19.4 0.58 16 303.6 22.41
Max 53.00 11 76.1 2.26 29 31.5 0.76 31 425.5 34.99
Overview file "cycle2.ovw" written.
DG coordinate file "cycle2.cor" written, 20 conformers.
=================== CANDID cycle 3 ===================
- candid: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- candid: read cor cycle2.cor
DG coordinate file "cycle2.cor" read, 20 conformers.
- candid: read upl cycle2.upl
Distance constraint file "cycle2.upl" read, 1897 upper limits, 4814 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 4047 peaks set.
- candid:loadlists: peaks select none
0 of 4047 peaks, 0 of 4047 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 4047 peaks deleted.
- candid:loadlists: peaks select "! *, *"
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ
able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75
quality=0.2
Peaks:
selected : 1103
with diagonal assignment : 129
without assignment possibility : 2
with one assignment possibility : 47
with multiple assignment possibilities : 925
with given assignment possibilities : 0
with unique volume contribution : 679
with multiple volume contributions : 293
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 43
with assignment : 1060
with unique assignment : 777
with multiple assignment : 283
with reference assignment : 129
with identical reference assignment : 110
with compatible reference assignment : 19
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 931
Atoms with eliminated volume contribution > 2.5:
Peaks:
selected : 2700
with diagonal assignment : 465
without assignment possibility : 4
with one assignment possibility : 113
with multiple assignment possibilities : 2118
with given assignment possibilities : 0
with unique volume contribution : 1738
with multiple volume contributions : 493
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 97
with assignment : 2603
with unique assignment : 2032
with multiple assignment : 571
with reference assignment : 1605
with identical reference assignment : 1266
with compatible reference assignment : 331
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 998
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD2 LEU 40 3.0
QD PHE 60 2.6
HN LYS+ 65 3.0
HZ PHE 72 2.9
QD1 ILE 89 3.9
HB3 MET 96 3.0
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 8
with one assignment possibility : 20
with multiple assignment possibilities : 184
with given assignment possibilities : 0
with unique volume contribution : 119
with multiple volume contributions : 85
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 18
with assignment : 226
with unique assignment : 148
with multiple assignment : 78
with reference assignment : 32
with identical reference assignment : 31
with compatible reference assignment : 1
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 194
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1446 of 5223 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 7.88E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3422 of 5223 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.40E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 355 of 5223 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.19E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 5223 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1428 of 5139 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 7.19E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
913 upper limits added, 4/1 at lower/upper bound, average 3.72 A.
- candid: write upl n15no-cycle3.upl
Distance constraint file "n15no-cycle3.upl" written, 913 upper limits, 1216 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 68 7.4%
3.00-3.99 A: 548 60.0%
4.00-4.99 A: 296 32.4%
5.00-5.99 A: 1 0.1%
6.00- A: 0 0.0%
All: 913 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3388 of 5139 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.27E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2089 upper limits added, 115/14 at lower/upper bound, average 3.29 A.
- candid: write upl c13no-cycle3.upl
Distance constraint file "c13no-cycle3.upl" written, 2089 upper limits, 2565 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 636 30.4%
3.00-3.99 A: 1309 62.7%
4.00-4.99 A: 120 5.7%
5.00-5.99 A: 24 1.1%
6.00- A: 0 0.0%
All: 2089 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 323 of 5139 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 7.04E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
177 upper limits added, 0/0 at lower/upper bound, average 4.18 A.
- candid: write upl c13noar-cycle3.upl
Distance constraint file "c13noar-cycle3.upl" written, 177 upper limits, 255 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.6%
3.00-3.99 A: 56 31.6%
4.00-4.99 A: 119 67.2%
5.00-5.99 A: 1 0.6%
6.00- A: 0 0.0%
All: 177 100.0%
- candid: distance delete
255 distance constraints deleted.
- candid: read upl n15no-cycle3.upl append
Distance constraint file "n15no-cycle3.upl" read, 913 upper limits, 1216 assignments.
- candid: read upl c13no-cycle3.upl append
Distance constraint file "c13no-cycle3.upl" read, 2089 upper limits, 2565 assignments.
- candid: distance unique
817 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle3.upl append
Distance constraint file "c13noar-cycle3.upl" read, 177 upper limits, 255 assignments.
- candid: distance unique
47 duplicate distance constraints deleted.
- candid: distance multiple
627 distance constraints deleted.
- candid: write upl cycle3.upl
Distance constraint file "cycle3.upl" written, 1688 upper limits, 2358 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 303 18.0%
3.00-3.99 A: 1014 60.1%
4.00-4.99 A: 360 21.3%
5.00-5.99 A: 11 0.7%
6.00- A: 0 0.0%
All: 1688 100.0%
- CANDID:ANNEAL: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID:ANNEAL: read upl cycle3.upl
Distance constraint file "cycle3.upl" read, 1688 upper limits, 2358 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 42587).
Structure annealed in 42 s, f = 68.7327.
Structure annealed in 42 s, f = 62.0803.
Structure annealed in 41 s, f = 69.5991.
Structure annealed in 41 s, f = 68.9637.
Structure annealed in 43 s, f = 66.1486.
Structure annealed in 43 s, f = 92.7568.
Structure annealed in 42 s, f = 66.2053.
Structure annealed in 42 s, f = 68.1112.
Structure annealed in 41 s, f = 70.9369.
Structure annealed in 41 s, f = 63.2494.
Structure annealed in 43 s, f = 65.1558.
Structure annealed in 43 s, f = 71.3252.
Structure annealed in 41 s, f = 88.0227.
Structure annealed in 42 s, f = 129.021.
Structure annealed in 43 s, f = 560.769.
Structure annealed in 42 s, f = 67.0716.
Structure annealed in 42 s, f = 99.5757.
Structure annealed in 41 s, f = 65.0105.
Structure annealed in 42 s, f = 67.3576.
Structure annealed in 41 s, f = 75.7852.
Structure annealed in 41 s, f = 65.8947.
Structure annealed in 41 s, f = 70.5553.
Structure annealed in 40 s, f = 69.7123.
Structure annealed in 40 s, f = 67.2006.
Structure annealed in 41 s, f = 103.565.
Structure annealed in 41 s, f = 64.2469.
Structure annealed in 42 s, f = 72.5189.
Structure annealed in 42 s, f = 63.5437.
Structure annealed in 43 s, f = 72.2792.
Structure annealed in 42 s, f = 67.1405.
Structure annealed in 41 s, f = 71.3499.
Structure annealed in 42 s, f = 58.8032.
Structure annealed in 41 s, f = 91.2241.
Structure annealed in 42 s, f = 74.1846.
Structure annealed in 42 s, f = 66.4970.
Structure annealed in 43 s, f = 66.8913.
Structure annealed in 41 s, f = 70.9187.
Structure annealed in 43 s, f = 65.6142.
Structure annealed in 41 s, f = 63.8836.
Structure annealed in 41 s, f = 67.7088.
Structure annealed in 42 s, f = 67.6848.
Structure annealed in 42 s, f = 66.8133.
Structure annealed in 41 s, f = 103.365.
Structure annealed in 40 s, f = 60.9202.
Structure annealed in 41 s, f = 60.2179.
Structure annealed in 41 s, f = 60.0187.
Structure annealed in 41 s, f = 74.4372.
Structure annealed in 40 s, f = 64.6847.
Structure annealed in 40 s, f = 63.8942.
Structure annealed in 41 s, f = 63.7047.
Structure annealed in 42 s, f = 61.7092.
Structure annealed in 41 s, f = 68.0939.
Structure annealed in 42 s, f = 77.6959.
Structure annealed in 41 s, f = 106.700.
Structure annealed in 43 s, f = 90.7091.
Structure annealed in 42 s, f = 80.6297.
Structure annealed in 42 s, f = 64.8271.
Structure annealed in 42 s, f = 68.5425.
Structure annealed in 42 s, f = 61.5798.
Structure annealed in 42 s, f = 61.6924.
Structure annealed in 40 s, f = 76.3137.
Structure annealed in 43 s, f = 65.9467.
Structure annealed in 41 s, f = 70.1646.
Structure annealed in 41 s, f = 65.5024.
Structure annealed in 43 s, f = 60.0653.
Structure annealed in 41 s, f = 60.2519.
Structure annealed in 40 s, f = 63.6616.
Structure annealed in 41 s, f = 66.8448.
Structure annealed in 42 s, f = 69.9485.
Structure annealed in 41 s, f = 73.2889.
Structure annealed in 43 s, f = 77.4225.
Structure annealed in 41 s, f = 78.8038.
Structure annealed in 40 s, f = 115.954.
Structure annealed in 41 s, f = 86.4509.
Structure annealed in 41 s, f = 64.8384.
Structure annealed in 41 s, f = 69.1823.
Structure annealed in 42 s, f = 71.0449.
Structure annealed in 42 s, f = 66.0442.
Structure annealed in 42 s, f = 63.0068.
Structure annealed in 42 s, f = 75.4772.
Structure annealed in 41 s, f = 86.3292.
Structure annealed in 42 s, f = 60.4081.
Structure annealed in 43 s, f = 66.5703.
Structure annealed in 42 s, f = 66.3723.
Structure annealed in 41 s, f = 64.7361.
Structure annealed in 40 s, f = 72.0555.
Structure annealed in 41 s, f = 63.7963.
Structure annealed in 41 s, f = 107.360.
Structure annealed in 42 s, f = 81.9790.
Structure annealed in 43 s, f = 72.9669.
Structure annealed in 41 s, f = 67.9968.
Structure annealed in 41 s, f = 66.0565.
Structure annealed in 42 s, f = 60.5048.
Structure annealed in 42 s, f = 101.870.
Structure annealed in 43 s, f = 63.0986.
Structure annealed in 42 s, f = 62.5970.
Structure annealed in 40 s, f = 74.6747.
Structure annealed in 41 s, f = 69.0742.
Structure annealed in 41 s, f = 64.0043.
Structure annealed in 41 s, f = 65.8295.
100 structures finished in 209 s (2 s/structure).
- CANDID:ANNEAL: overview cycle3 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 58.80 30 94.0 1.58 30 30.9 0.44 23 314.1 16.22
2 60.02 36 95.0 1.58 22 29.9 0.56 21 312.9 16.96
3 60.07 33 95.7 1.57 24 28.3 0.61 24 326.9 16.49
4 60.22 33 98.3 1.68 17 29.4 0.34 25 343.6 17.21
5 60.25 36 94.7 1.65 35 29.9 0.42 26 365.0 19.52
6 60.41 37 93.8 1.57 32 33.4 0.58 27 339.7 18.38
7 60.50 33 93.0 1.72 28 31.6 0.44 23 295.3 11.61
8 60.92 36 93.5 1.54 28 32.2 0.67 22 302.7 14.85
9 61.58 39 97.1 1.53 42 33.3 0.63 22 320.6 15.04
10 61.69 39 93.2 1.61 36 33.7 0.58 21 339.5 16.71
11 61.71 36 100.6 1.60 28 32.1 0.41 22 326.2 13.08
12 62.08 31 96.4 1.52 33 33.2 0.64 23 335.8 14.91
13 62.60 39 96.7 1.69 28 30.6 0.71 24 339.3 15.40
14 63.01 35 98.0 1.72 32 33.2 0.55 27 371.1 15.77
15 63.10 37 97.2 1.51 23 30.6 0.67 25 345.3 15.96
16 63.25 36 99.1 1.66 33 31.6 0.47 29 357.9 19.65
17 63.54 38 100.0 1.54 35 35.6 0.54 25 316.7 15.24
18 63.66 35 99.7 1.57 32 32.7 0.59 28 344.6 15.04
19 63.70 38 97.6 1.67 30 33.2 0.51 23 316.9 13.85
20 63.80 33 98.4 1.53 37 32.0 0.62 27 356.5 15.39
Ave 61.75 36 96.6 1.60 30 31.9 0.55 24 333.5 15.86
+/- 1.49 3 2.3 0.07 6 1.7 0.10 2 20.0 1.90
Min 58.80 30 93.0 1.51 17 28.3 0.34 21 295.3 11.61
Max 63.80 39 100.6 1.72 42 35.6 0.71 29 371.1 19.65
Overview file "cycle3.ovw" written.
DG coordinate file "cycle3.cor" written, 20 conformers.
=================== CANDID cycle 4 ===================
- candid: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- candid: read cor cycle3.cor
DG coordinate file "cycle3.cor" read, 20 conformers.
- candid: read upl cycle3.upl
Distance constraint file "cycle3.upl" read, 1688 upper limits, 2358 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 4047 peaks set.
- candid:loadlists: peaks select none
0 of 4047 peaks, 0 of 4047 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 4047 peaks deleted.
- candid:loadlists: peaks select "! *, *"
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ
able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu
ality=0.2
Peaks:
selected : 1103
with diagonal assignment : 129
without assignment possibility : 2
with one assignment possibility : 47
with multiple assignment possibilities : 925
with given assignment possibilities : 0
with unique volume contribution : 694
with multiple volume contributions : 278
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 44
with assignment : 1059
with unique assignment : 792
with multiple assignment : 267
with reference assignment : 129
with identical reference assignment : 110
with compatible reference assignment : 19
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 930
Atoms with eliminated volume contribution > 2.5:
Peaks:
selected : 2700
with diagonal assignment : 465
without assignment possibility : 4
with one assignment possibility : 113
with multiple assignment possibilities : 2118
with given assignment possibilities : 0
with unique volume contribution : 1795
with multiple volume contributions : 436
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 94
with assignment : 2606
with unique assignment : 2083
with multiple assignment : 523
with reference assignment : 1605
with identical reference assignment : 1286
with compatible reference assignment : 311
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 1001
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD2 LEU 40 3.0
QD PHE 59 3.3
QD PHE 60 2.6
HN LYS+ 65 3.0
QD1 ILE 89 3.9
HB3 MET 96 3.0
QG2 VAL 107 2.9
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 8
with one assignment possibility : 20
with multiple assignment possibilities : 184
with given assignment possibilities : 0
with unique volume contribution : 131
with multiple volume contributions : 73
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 17
with assignment : 227
with unique assignment : 158
with multiple assignment : 69
with reference assignment : 32
with identical reference assignment : 31
with compatible reference assignment : 1
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 195
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1411 of 5099 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 7.10E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3359 of 5099 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.23E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 329 of 5099 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 7.69E+06 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 5099 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1401 of 5023 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 6.48E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
908 upper limits added, 7/0 at lower/upper bound, average 3.65 A.
- candid: write upl n15no-cycle4.upl
Distance constraint file "n15no-cycle4.upl" written, 908 upper limits, 1184 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 86 9.5%
3.00-3.99 A: 563 62.0%
4.00-4.99 A: 258 28.4%
5.00-5.99 A: 1 0.1%
6.00- A: 0 0.0%
All: 908 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3316 of 5023 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.05E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2063 upper limits added, 129/11 at lower/upper bound, average 3.23 A.
- candid: write upl c13no-cycle4.upl
Distance constraint file "c13no-cycle4.upl" written, 2063 upper limits, 2467 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 704 34.1%
3.00-3.99 A: 1240 60.1%
4.00-4.99 A: 96 4.7%
5.00-5.99 A: 23 1.1%
6.00- A: 0 0.0%
All: 2063 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 306 of 5023 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 3.34E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
172 upper limits added, 0/0 at lower/upper bound, average 3.69 A.
- candid: write upl c13noar-cycle4.upl
Distance constraint file "c13noar-cycle4.upl" written, 172 upper limits, 233 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 6 3.5%
3.00-3.99 A: 126 73.3%
4.00-4.99 A: 40 23.3%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 172 100.0%
- candid: distance delete
233 distance constraints deleted.
- candid: read upl n15no-cycle4.upl append
Distance constraint file "n15no-cycle4.upl" read, 908 upper limits, 1184 assignments.
- candid: read upl c13no-cycle4.upl append
Distance constraint file "c13no-cycle4.upl" read, 2063 upper limits, 2467 assignments.
- candid: distance unique
851 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle4.upl append
Distance constraint file "c13noar-cycle4.upl" read, 172 upper limits, 233 assignments.
- candid: distance unique
46 duplicate distance constraints deleted.
- candid: distance multiple
595 distance constraints deleted.
- candid: write upl cycle4.upl
Distance constraint file "cycle4.upl" written, 1651 upper limits, 2199 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 355 21.5%
3.00-3.99 A: 1017 61.6%
4.00-4.99 A: 270 16.4%
5.00-5.99 A: 9 0.5%
6.00- A: 0 0.0%
All: 1651 100.0%
- CANDID:ANNEAL: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID:ANNEAL: read upl cycle4.upl
Distance constraint file "cycle4.upl" read, 1651 upper limits, 2199 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 42587).
Structure annealed in 41 s, f = 57.6116.
Structure annealed in 41 s, f = 39.8713.
Structure annealed in 41 s, f = 37.1935.
Structure annealed in 40 s, f = 40.8411.
Structure annealed in 42 s, f = 39.3582.
Structure annealed in 41 s, f = 37.1804.
Structure annealed in 41 s, f = 52.9875.
Structure annealed in 41 s, f = 37.7059.
Structure annealed in 40 s, f = 33.1177.
Structure annealed in 40 s, f = 48.4906.
Structure annealed in 42 s, f = 66.9142.
Structure annealed in 42 s, f = 63.9849.
Structure annealed in 41 s, f = 38.8607.
Structure annealed in 41 s, f = 37.5874.
Structure annealed in 41 s, f = 73.8751.
Structure annealed in 41 s, f = 49.0534.
Structure annealed in 40 s, f = 37.9716.
Structure annealed in 40 s, f = 40.7881.
Structure annealed in 41 s, f = 42.0181.
Structure annealed in 41 s, f = 66.1549.
Structure annealed in 41 s, f = 36.1494.
Structure annealed in 41 s, f = 36.9155.
Structure annealed in 39 s, f = 41.1406.
Structure annealed in 39 s, f = 66.3930.
Structure annealed in 40 s, f = 68.9099.
Structure annealed in 41 s, f = 40.5964.
Structure annealed in 41 s, f = 40.7619.
Structure annealed in 41 s, f = 39.9846.
Structure annealed in 40 s, f = 45.4323.
Structure annealed in 42 s, f = 40.6840.
Structure annealed in 41 s, f = 41.5672.
Structure annealed in 40 s, f = 35.2386.
Structure annealed in 42 s, f = 43.1937.
Structure annealed in 41 s, f = 61.6392.
Structure annealed in 41 s, f = 44.1693.
Structure annealed in 42 s, f = 43.4794.
Structure annealed in 41 s, f = 37.6732.
Structure annealed in 42 s, f = 71.9019.
Structure annealed in 41 s, f = 43.7289.
Structure annealed in 40 s, f = 39.1973.
Structure annealed in 41 s, f = 43.1499.
Structure annealed in 41 s, f = 42.8238.
Structure annealed in 41 s, f = 45.5412.
Structure annealed in 39 s, f = 48.2920.
Structure annealed in 41 s, f = 39.9904.
Structure annealed in 40 s, f = 33.4161.
Structure annealed in 39 s, f = 70.2964.
Structure annealed in 41 s, f = 42.7869.
Structure annealed in 40 s, f = 38.9956.
Structure annealed in 40 s, f = 38.8735.
Structure annealed in 41 s, f = 44.2859.
Structure annealed in 41 s, f = 35.7457.
Structure annealed in 39 s, f = 41.1664.
Structure annealed in 40 s, f = 39.1622.
Structure annealed in 41 s, f = 37.9562.
Structure annealed in 42 s, f = 39.9327.
Structure annealed in 42 s, f = 42.6116.
Structure annealed in 41 s, f = 40.0703.
Structure annealed in 41 s, f = 52.3725.
Structure annealed in 41 s, f = 51.0331.
Structure annealed in 40 s, f = 46.0655.
Structure annealed in 42 s, f = 49.5227.
Structure annealed in 39 s, f = 39.2213.
Structure annealed in 41 s, f = 44.8892.
Structure annealed in 40 s, f = 36.5989.
Structure annealed in 41 s, f = 47.1440.
Structure annealed in 40 s, f = 43.7689.
Structure annealed in 42 s, f = 40.5852.
Structure annealed in 41 s, f = 51.1656.
Structure annealed in 40 s, f = 38.3741.
Structure annealed in 40 s, f = 36.0073.
Structure annealed in 41 s, f = 64.0778.
Structure annealed in 40 s, f = 37.4873.
Structure annealed in 40 s, f = 40.5864.
Structure annealed in 40 s, f = 44.0762.
Structure annealed in 40 s, f = 37.9086.
Structure annealed in 41 s, f = 34.2218.
Structure annealed in 41 s, f = 36.4373.
Structure annealed in 41 s, f = 45.9648.
Structure annealed in 38 s, f = 49.4768.
Structure annealed in 41 s, f = 39.2416.
Structure annealed in 42 s, f = 41.7413.
Structure annealed in 41 s, f = 37.5510.
Structure annealed in 40 s, f = 34.1317.
Structure annealed in 41 s, f = 36.7292.
Structure annealed in 41 s, f = 46.4496.
Structure annealed in 41 s, f = 32.8377.
Structure annealed in 39 s, f = 39.9682.
Structure annealed in 40 s, f = 47.8471.
Structure annealed in 40 s, f = 39.5896.
Structure annealed in 42 s, f = 59.9465.
Structure annealed in 41 s, f = 42.8307.
Structure annealed in 41 s, f = 40.7195.
Structure annealed in 41 s, f = 63.8829.
Structure annealed in 41 s, f = 63.0455.
Structure annealed in 40 s, f = 52.2381.
Structure annealed in 39 s, f = 35.0459.
Structure annealed in 40 s, f = 45.5434.
Structure annealed in 40 s, f = 36.1476.
Structure annealed in 40 s, f = 44.5861.
100 structures finished in 205 s (2 s/structure).
- CANDID:ANNEAL: overview cycle4 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 32.84 77 73.4 1.01 18 24.4 0.36 12 210.4 10.86
2 33.12 83 74.5 0.80 15 22.6 0.35 15 228.4 13.20
3 33.42 83 76.0 1.20 11 21.7 0.31 11 210.6 15.36
4 34.13 90 77.5 0.97 18 24.0 0.38 15 241.1 15.78
5 34.22 81 73.5 0.98 19 24.8 0.33 17 262.7 16.70
6 35.05 85 75.4 1.25 22 23.0 0.37 15 265.6 19.38
7 35.24 77 74.2 1.39 17 23.0 0.36 17 248.7 14.68
8 35.75 89 75.1 0.92 24 25.7 0.47 20 248.6 12.54
9 36.01 81 77.5 0.96 20 25.3 0.39 14 235.5 10.91
10 36.15 94 79.0 1.00 19 24.4 0.31 13 228.0 11.76
11 36.15 88 78.0 1.04 20 25.1 0.36 12 204.3 10.17
12 36.44 91 78.7 1.01 16 25.1 0.29 13 226.9 10.54
13 36.60 93 79.1 0.91 22 23.4 0.35 15 234.6 13.11
14 36.73 95 81.1 0.97 24 25.7 0.35 17 222.0 10.33
15 36.92 96 80.9 1.11 19 23.2 0.42 17 227.0 19.06
16 37.18 87 78.6 1.44 20 24.3 0.33 12 219.4 18.08
17 37.19 91 80.7 1.02 18 25.7 0.33 12 225.3 10.84
18 37.49 91 78.6 1.40 19 23.4 0.48 11 229.8 12.49
19 37.55 98 80.5 1.08 18 24.0 0.31 13 208.8 16.49
20 37.59 89 80.9 0.83 22 25.6 0.50 19 257.4 11.44
Ave 35.79 88 77.7 1.06 19 24.2 0.37 15 231.8 13.69
+/- 1.49 6 2.5 0.18 3 1.1 0.06 3 17.3 2.96
Min 32.84 77 73.4 0.80 11 21.7 0.29 11 204.3 10.17
Max 37.59 98 81.1 1.44 24 25.7 0.50 20 265.6 19.38
Overview file "cycle4.ovw" written.
DG coordinate file "cycle4.cor" written, 20 conformers.
=================== CANDID cycle 5 ===================
- candid: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- candid: read cor cycle4.cor
DG coordinate file "cycle4.cor" read, 20 conformers.
- candid: read upl cycle4.upl
Distance constraint file "cycle4.upl" read, 1651 upper limits, 2199 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 4047 peaks set.
- candid:loadlists: peaks select none
0 of 4047 peaks, 0 of 4047 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 4047 peaks deleted.
- candid:loadlists: peaks select "! *, *"
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa
ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu
ality=0.2
Peaks:
selected : 1103
with diagonal assignment : 129
without assignment possibility : 2
with one assignment possibility : 47
with multiple assignment possibilities : 925
with given assignment possibilities : 0
with unique volume contribution : 744
with multiple volume contributions : 228
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 45
with assignment : 1058
with unique assignment : 836
with multiple assignment : 222
with reference assignment : 129
with identical reference assignment : 110
with compatible reference assignment : 19
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 929
Atoms with eliminated volume contribution > 2.5:
Peaks:
selected : 2700
with diagonal assignment : 465
without assignment possibility : 4
with one assignment possibility : 113
with multiple assignment possibilities : 2118
with given assignment possibilities : 0
with unique volume contribution : 1848
with multiple volume contributions : 383
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 95
with assignment : 2605
with unique assignment : 2126
with multiple assignment : 479
with reference assignment : 1605
with identical reference assignment : 1294
with compatible reference assignment : 303
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 1000
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD2 LEU 40 3.0
QD PHE 59 2.8
QD PHE 60 3.1
HN LYS+ 65 3.0
QG2 VAL 107 2.9
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 8
with one assignment possibility : 20
with multiple assignment possibilities : 184
with given assignment possibilities : 0
with unique volume contribution : 149
with multiple volume contributions : 55
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 20
with assignment : 224
with unique assignment : 176
with multiple assignment : 48
with reference assignment : 32
with identical reference assignment : 31
with compatible reference assignment : 1
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 192
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1353 of 4942 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 8.26E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3290 of 4942 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.79E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 299 of 4942 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 3.49E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4942 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1339 of 4868 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 7.42E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
899 upper limits added, 4/1 at lower/upper bound, average 3.73 A.
- candid: write upl n15no-cycle5.upl
Distance constraint file "n15no-cycle5.upl" written, 899 upper limits, 1113 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 65 7.2%
3.00-3.99 A: 535 59.5%
4.00-4.99 A: 298 33.1%
5.00-5.99 A: 1 0.1%
6.00- A: 0 0.0%
All: 899 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3249 of 4868 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.37E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2039 upper limits added, 108/17 at lower/upper bound, average 3.31 A.
- candid: write upl c13no-cycle5.upl
Distance constraint file "c13no-cycle5.upl" written, 2039 upper limits, 2376 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 597 29.3%
3.00-3.99 A: 1282 62.9%
4.00-4.99 A: 134 6.6%
5.00-5.99 A: 24 1.2%
6.00- A: 0 0.0%
All: 2039 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 280 of 4868 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 3.74E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
170 upper limits added, 0/0 at lower/upper bound, average 3.76 A.
- candid: write upl c13noar-cycle5.upl
Distance constraint file "c13noar-cycle5.upl" written, 170 upper limits, 205 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 5 2.9%
3.00-3.99 A: 112 65.9%
4.00-4.99 A: 53 31.2%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 170 100.0%
- candid: distance delete
205 distance constraints deleted.
- candid: read upl n15no-cycle5.upl append
Distance constraint file "n15no-cycle5.upl" read, 899 upper limits, 1113 assignments.
- candid: read upl c13no-cycle5.upl append
Distance constraint file "c13no-cycle5.upl" read, 2039 upper limits, 2376 assignments.
- candid: distance unique
855 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle5.upl append
Distance constraint file "c13noar-cycle5.upl" read, 170 upper limits, 205 assignments.
- candid: distance unique
57 duplicate distance constraints deleted.
- candid: distance multiple
628 distance constraints deleted.
- candid: write upl cycle5.upl
Distance constraint file "cycle5.upl" written, 1568 upper limits, 1975 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 274 17.5%
3.00-3.99 A: 973 62.1%
4.00-4.99 A: 313 20.0%
5.00-5.99 A: 8 0.5%
6.00- A: 0 0.0%
All: 1568 100.0%
- CANDID:ANNEAL: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID:ANNEAL: read upl cycle5.upl
Distance constraint file "cycle5.upl" read, 1568 upper limits, 1975 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 42587).
Structure annealed in 39 s, f = 43.2331.
Structure annealed in 39 s, f = 24.4881.
Structure annealed in 39 s, f = 17.4853.
Structure annealed in 38 s, f = 20.2255.
Structure annealed in 40 s, f = 19.3539.
Structure annealed in 39 s, f = 18.6773.
Structure annealed in 39 s, f = 21.4141.
Structure annealed in 39 s, f = 20.5463.
Structure annealed in 39 s, f = 22.4708.
Structure annealed in 38 s, f = 23.8001.
Structure annealed in 40 s, f = 51.8207.
Structure annealed in 40 s, f = 46.1326.
Structure annealed in 39 s, f = 32.3514.
Structure annealed in 38 s, f = 22.0511.
Structure annealed in 39 s, f = 32.1821.
Structure annealed in 40 s, f = 22.4757.
Structure annealed in 39 s, f = 23.2487.
Structure annealed in 39 s, f = 22.7930.
Structure annealed in 38 s, f = 19.4125.
Structure annealed in 38 s, f = 20.8365.
Structure annealed in 38 s, f = 18.7691.
Structure annealed in 39 s, f = 20.0700.
Structure annealed in 37 s, f = 33.5115.
Structure annealed in 38 s, f = 22.6230.
Structure annealed in 38 s, f = 46.8527.
Structure annealed in 39 s, f = 23.9336.
Structure annealed in 39 s, f = 19.2195.
Structure annealed in 39 s, f = 18.5436.
Structure annealed in 39 s, f = 18.1320.
Structure annealed in 40 s, f = 14.9480.
Structure annealed in 39 s, f = 17.5602.
Structure annealed in 39 s, f = 17.0707.
Structure annealed in 39 s, f = 38.3786.
Structure annealed in 39 s, f = 19.8882.
Structure annealed in 39 s, f = 16.0094.
Structure annealed in 39 s, f = 16.0742.
Structure annealed in 40 s, f = 25.0174.
Structure annealed in 39 s, f = 23.4111.
Structure annealed in 40 s, f = 23.3429.
Structure annealed in 38 s, f = 32.6232.
Structure annealed in 39 s, f = 16.7256.
Structure annealed in 39 s, f = 19.9867.
Structure annealed in 39 s, f = 17.8231.
Structure annealed in 39 s, f = 18.2806.
Structure annealed in 38 s, f = 26.6852.
Structure annealed in 37 s, f = 25.2353.
Structure annealed in 38 s, f = 21.9320.
Structure annealed in 38 s, f = 19.9180.
Structure annealed in 38 s, f = 21.4995.
Structure annealed in 38 s, f = 16.3812.
Structure annealed in 39 s, f = 47.7129.
Structure annealed in 39 s, f = 24.7882.
Structure annealed in 39 s, f = 21.3825.
Structure annealed in 39 s, f = 16.8203.
Structure annealed in 39 s, f = 18.9796.
Structure annealed in 39 s, f = 25.1041.
Structure annealed in 39 s, f = 22.6588.
Structure annealed in 39 s, f = 22.6901.
Structure annealed in 39 s, f = 23.6430.
Structure annealed in 39 s, f = 23.3556.
Structure annealed in 39 s, f = 18.8933.
Structure annealed in 39 s, f = 46.4205.
Structure annealed in 37 s, f = 20.3652.
Structure annealed in 39 s, f = 14.7528.
Structure annealed in 38 s, f = 19.3452.
Structure annealed in 41 s, f = 19.7809.
Structure annealed in 39 s, f = 16.9268.
Structure annealed in 39 s, f = 53.9412.
Structure annealed in 38 s, f = 14.9027.
Structure annealed in 38 s, f = 16.8021.
Structure annealed in 37 s, f = 20.9468.
Structure annealed in 38 s, f = 16.2267.
Structure annealed in 37 s, f = 18.0484.
Structure annealed in 38 s, f = 16.6751.
Structure annealed in 39 s, f = 53.2652.
Structure annealed in 39 s, f = 16.1187.
Structure annealed in 38 s, f = 18.7129.
Structure annealed in 40 s, f = 34.7397.
Structure annealed in 38 s, f = 24.2172.
Structure annealed in 39 s, f = 21.5311.
Structure annealed in 40 s, f = 19.9331.
Structure annealed in 37 s, f = 15.8234.
Structure annealed in 39 s, f = 58.6115.
Structure annealed in 39 s, f = 25.8217.
Structure annealed in 38 s, f = 19.7466.
Structure annealed in 38 s, f = 23.3802.
Structure annealed in 37 s, f = 35.4362.
Structure annealed in 39 s, f = 18.7214.
Structure annealed in 38 s, f = 24.0475.
Structure annealed in 38 s, f = 19.3187.
Structure annealed in 38 s, f = 15.1457.
Structure annealed in 39 s, f = 23.4594.
Structure annealed in 38 s, f = 19.0048.
Structure annealed in 38 s, f = 21.1187.
Structure annealed in 39 s, f = 20.6140.
Structure annealed in 40 s, f = 48.3872.
Structure annealed in 38 s, f = 15.7056.
Structure annealed in 38 s, f = 17.5000.
Structure annealed in 38 s, f = 23.2013.
Structure annealed in 38 s, f = 24.5517.
100 structures finished in 196 s (1 s/structure).
- CANDID:ANNEAL: overview cycle5 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 14.75 151 40.6 0.88 7 16.3 0.29 8 188.2 8.13
2 14.90 149 41.1 0.86 4 14.3 0.23 8 170.0 10.12
3 14.95 148 39.5 0.97 7 14.8 0.26 7 161.7 16.49
4 15.15 136 38.4 0.90 6 16.3 0.34 8 169.7 9.82
5 15.71 147 40.6 0.87 10 16.4 0.29 8 172.2 9.29
6 15.82 157 42.1 0.89 7 16.0 0.28 8 178.8 11.29
7 16.01 137 39.3 1.02 7 14.7 0.35 12 178.5 7.60
8 16.07 152 42.4 0.88 6 16.3 0.26 7 168.6 16.68
9 16.12 158 42.6 0.82 6 17.1 0.28 6 186.9 10.02
10 16.23 151 41.4 0.93 9 17.3 0.29 7 164.8 14.09
11 16.38 147 41.0 0.81 9 16.2 0.32 10 188.6 10.84
12 16.68 149 42.6 0.76 11 16.1 0.31 8 191.3 9.64
13 16.73 145 41.3 0.97 9 16.0 0.34 9 183.6 9.49
14 16.80 148 41.6 1.07 7 15.9 0.32 4 161.0 10.77
15 16.82 161 44.4 0.92 5 14.2 0.26 8 179.0 7.94
16 16.93 147 40.9 0.83 15 18.2 0.37 10 183.7 14.16
17 17.07 152 40.8 1.43 9 16.0 0.32 6 176.5 10.18
18 17.49 157 44.1 0.92 8 17.3 0.30 6 171.2 15.74
19 17.50 161 46.5 0.90 5 17.2 0.23 8 161.0 8.33
20 17.56 157 44.3 0.78 10 18.2 0.37 9 183.0 16.53
Ave 16.28 151 41.8 0.92 8 16.2 0.30 8 175.9 11.36
+/- 0.85 7 1.9 0.14 2 1.1 0.04 2 9.5 3.00
Min 14.75 136 38.4 0.76 4 14.2 0.23 4 161.0 7.60
Max 17.56 161 46.5 1.43 15 18.2 0.37 12 191.3 16.68
Overview file "cycle5.ovw" written.
DG coordinate file "cycle5.cor" written, 20 conformers.
=================== CANDID cycle 6 ===================
- candid: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- candid: read cor cycle5.cor
DG coordinate file "cycle5.cor" read, 20 conformers.
- candid: read upl cycle5.upl
Distance constraint file "cycle5.upl" read, 1568 upper limits, 1975 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 4047 peaks set.
- candid:loadlists: peaks select none
0 of 4047 peaks, 0 of 4047 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 4047 peaks deleted.
- candid:loadlists: peaks select "! *, *"
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa
ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0
.75 quality=0.2
Peaks:
selected : 1103
with diagonal assignment : 129
without assignment possibility : 2
with one assignment possibility : 47
with multiple assignment possibilities : 925
with given assignment possibilities : 0
with unique volume contribution : 781
with multiple volume contributions : 191
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 47
with assignment : 1056
with unique assignment : 868
with multiple assignment : 188
with reference assignment : 129
with identical reference assignment : 110
with compatible reference assignment : 19
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 927
Atoms with eliminated volume contribution > 2.5:
HN LYS+ 99 2.9
HN LYS+ 102 3.9
Peaks:
selected : 2700
with diagonal assignment : 465
without assignment possibility : 4
with one assignment possibility : 113
with multiple assignment possibilities : 2118
with given assignment possibilities : 0
with unique volume contribution : 1924
with multiple volume contributions : 307
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 94
with assignment : 2606
with unique assignment : 2200
with multiple assignment : 406
with reference assignment : 1605
with identical reference assignment : 1324
with compatible reference assignment : 272
with incompatible reference assignment : 9
with additional reference assignment : 0
with additional assignment : 1001
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 2.9
QD2 LEU 40 2.9
QD PHE 59 2.7
HN LYS+ 65 3.0
QG2 VAL 107 2.9
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 8
with one assignment possibility : 20
with multiple assignment possibilities : 184
with given assignment possibilities : 0
with unique volume contribution : 162
with multiple volume contributions : 42
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 20
with assignment : 224
with unique assignment : 190
with multiple assignment : 34
with reference assignment : 32
with identical reference assignment : 31
with compatible reference assignment : 1
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 192
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1312 of 4792 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.17E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3196 of 4792 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 5.17E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 284 of 4792 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 3.44E+09 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4792 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1300 of 4737 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 9.83E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
901 upper limits added, 0/2 at lower/upper bound, average 3.91 A.
- candid: write upl n15no-cycle6.upl
Distance constraint file "n15no-cycle6.upl" written, 901 upper limits, 1076 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 26 2.9%
3.00-3.99 A: 479 53.2%
4.00-4.99 A: 389 43.2%
5.00-5.99 A: 7 0.8%
6.00- A: 0 0.0%
All: 901 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3170 of 4737 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.68E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2048 upper limits added, 46/23 at lower/upper bound, average 3.55 A.
- candid: write upl c13no-cycle6.upl
Distance constraint file "c13no-cycle6.upl" written, 2048 upper limits, 2306 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 346 16.9%
3.00-3.99 A: 1278 62.4%
4.00-4.99 A: 379 18.5%
5.00-5.99 A: 45 2.2%
6.00- A: 0 0.0%
All: 2048 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 267 of 4737 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 5.39E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
171 upper limits added, 0/0 at lower/upper bound, average 3.99 A.
- candid: write upl c13noar-cycle6.upl
Distance constraint file "c13noar-cycle6.upl" written, 171 upper limits, 193 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.6%
3.00-3.99 A: 78 45.6%
4.00-4.99 A: 92 53.8%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 171 100.0%
- candid: distance delete
193 distance constraints deleted.
- candid: read upl n15no-cycle6.upl append
Distance constraint file "n15no-cycle6.upl" read, 901 upper limits, 1076 assignments.
- candid: read upl c13no-cycle6.upl append
Distance constraint file "c13no-cycle6.upl" read, 2048 upper limits, 2306 assignments.
- candid: distance unique
915 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle6.upl append
Distance constraint file "c13noar-cycle6.upl" read, 171 upper limits, 193 assignments.
- candid: distance unique
64 duplicate distance constraints deleted.
- candid: distance multiple
696 distance constraints deleted.
- candid: write upl cycle6.upl
Distance constraint file "cycle6.upl" written, 1445 upper limits, 1741 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 110 7.6%
3.00-3.99 A: 800 55.4%
4.00-4.99 A: 517 35.8%
5.00-5.99 A: 18 1.2%
6.00- A: 0 0.0%
All: 1445 100.0%
- CANDID:ANNEAL: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID:ANNEAL: read upl cycle6.upl
Distance constraint file "cycle6.upl" read, 1445 upper limits, 1741 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 42587).
Structure annealed in 38 s, f = 8.10237.
Structure annealed in 37 s, f = 7.57015.
Structure annealed in 37 s, f = 7.03636.
Structure annealed in 36 s, f = 9.37194.
Structure annealed in 38 s, f = 6.94366.
Structure annealed in 38 s, f = 9.90764.
Structure annealed in 37 s, f = 9.59509.
Structure annealed in 38 s, f = 10.0750.
Structure annealed in 36 s, f = 6.12531.
Structure annealed in 37 s, f = 6.90611.
Structure annealed in 38 s, f = 8.61834.
Structure annealed in 38 s, f = 6.64511.
Structure annealed in 38 s, f = 7.57530.
Structure annealed in 37 s, f = 7.61628.
Structure annealed in 37 s, f = 7.90254.
Structure annealed in 37 s, f = 6.94367.
Structure annealed in 36 s, f = 7.68684.
Structure annealed in 37 s, f = 5.51919.
Structure annealed in 37 s, f = 7.11651.
Structure annealed in 37 s, f = 7.00596.
Structure annealed in 37 s, f = 8.91193.
Structure annealed in 37 s, f = 8.18793.
Structure annealed in 35 s, f = 5.64002.
Structure annealed in 36 s, f = 8.20928.
Structure annealed in 36 s, f = 9.14204.
Structure annealed in 36 s, f = 7.25555.
Structure annealed in 38 s, f = 17.7132.
Structure annealed in 38 s, f = 8.03994.
Structure annealed in 38 s, f = 6.59479.
Structure annealed in 38 s, f = 10.6669.
Structure annealed in 37 s, f = 6.90630.
Structure annealed in 37 s, f = 7.61132.
Structure annealed in 36 s, f = 6.52062.
Structure annealed in 37 s, f = 8.44678.
Structure annealed in 38 s, f = 5.98118.
Structure annealed in 38 s, f = 6.27438.
Structure annealed in 37 s, f = 18.3204.
Structure annealed in 37 s, f = 5.82732.
Structure annealed in 37 s, f = 6.66136.
Structure annealed in 37 s, f = 9.82901.
Structure annealed in 38 s, f = 8.19732.
Structure annealed in 37 s, f = 5.53744.
Structure annealed in 37 s, f = 10.0958.
Structure annealed in 36 s, f = 9.15752.
Structure annealed in 36 s, f = 8.71249.
Structure annealed in 37 s, f = 9.25318.
Structure annealed in 36 s, f = 22.1081.
Structure annealed in 37 s, f = 6.99514.
Structure annealed in 36 s, f = 6.77702.
Structure annealed in 36 s, f = 10.3129.
Structure annealed in 37 s, f = 5.70299.
Structure annealed in 37 s, f = 5.94663.
Structure annealed in 37 s, f = 9.23119.
Structure annealed in 38 s, f = 5.41477.
Structure annealed in 38 s, f = 6.67906.
Structure annealed in 37 s, f = 8.66827.
Structure annealed in 37 s, f = 6.27628.
Structure annealed in 37 s, f = 10.7910.
Structure annealed in 37 s, f = 7.91805.
Structure annealed in 36 s, f = 6.83166.
Structure annealed in 38 s, f = 7.32347.
Structure annealed in 37 s, f = 8.53583.
Structure annealed in 37 s, f = 10.1209.
Structure annealed in 36 s, f = 13.6133.
Structure annealed in 38 s, f = 7.08179.
Structure annealed in 37 s, f = 38.6805.
Structure annealed in 37 s, f = 8.03505.
Structure annealed in 36 s, f = 9.89657.
Structure annealed in 37 s, f = 8.58594.
Structure annealed in 35 s, f = 8.46035.
Structure annealed in 37 s, f = 55.2302.
Structure annealed in 37 s, f = 10.5814.
Structure annealed in 36 s, f = 7.47467.
Structure annealed in 37 s, f = 5.26304.
Structure annealed in 37 s, f = 7.97120.
Structure annealed in 37 s, f = 7.77716.
Structure annealed in 37 s, f = 10.1642.
Structure annealed in 37 s, f = 10.9929.
Structure annealed in 37 s, f = 10.2436.
Structure annealed in 38 s, f = 6.41353.
Structure annealed in 38 s, f = 8.16219.
Structure annealed in 38 s, f = 9.79926.
Structure annealed in 37 s, f = 8.48009.
Structure annealed in 35 s, f = 11.2976.
Structure annealed in 37 s, f = 8.11191.
Structure annealed in 36 s, f = 7.02949.
Structure annealed in 37 s, f = 7.53383.
Structure annealed in 37 s, f = 9.04772.
Structure annealed in 38 s, f = 13.2567.
Structure annealed in 38 s, f = 280.186.
Structure annealed in 37 s, f = 6.36848.
Structure annealed in 36 s, f = 8.69376.
Structure annealed in 37 s, f = 17.8302.
Structure annealed in 38 s, f = 8.43708.
Structure annealed in 36 s, f = 7.01763.
Structure annealed in 37 s, f = 6.15593.
Structure annealed in 36 s, f = 10.6660.
Structure annealed in 36 s, f = 8.63571.
Structure annealed in 37 s, f = 7.26191.
Structure annealed in 37 s, f = 7.35750.
100 structures finished in 187 s (1 s/structure).
- CANDID:ANNEAL: overview cycle6 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 5.26 55 16.3 0.71 3 8.5 0.28 1 103.6 5.56
2 5.41 65 16.1 0.67 3 9.6 0.32 5 110.7 6.10
3 5.52 56 16.4 0.60 5 8.5 0.30 0 89.7 4.52
4 5.54 63 17.6 0.67 0 8.3 0.20 1 83.0 6.24
5 5.64 62 17.1 0.63 3 10.1 0.27 3 121.3 6.27
6 5.70 62 16.8 0.65 4 9.6 0.32 1 100.6 6.11
7 5.83 47 16.4 0.59 4 9.6 0.31 3 109.2 12.20
8 5.95 65 18.1 0.58 5 9.4 0.30 2 105.4 6.18
9 5.98 59 17.0 0.60 5 9.9 0.33 1 87.9 6.48
10 6.13 60 17.5 0.63 4 10.1 0.29 2 119.7 6.80
11 6.16 61 18.2 0.66 1 8.9 0.24 3 102.7 5.53
12 6.27 72 19.3 0.68 3 9.4 0.29 2 119.5 5.48
13 6.28 65 19.0 0.65 3 9.8 0.28 0 97.2 4.64
14 6.37 73 19.6 0.55 3 9.5 0.27 2 107.9 5.65
15 6.41 63 17.5 0.57 3 9.8 0.30 2 125.3 14.12
16 6.52 64 18.9 0.63 2 10.1 0.26 3 104.2 12.26
17 6.59 62 18.0 0.51 5 10.1 0.30 2 117.1 8.31
18 6.65 66 18.7 0.76 2 10.3 0.28 3 97.7 6.12
19 6.66 78 20.3 0.76 0 9.5 0.14 2 125.1 10.71
20 6.68 74 19.5 0.67 2 9.4 0.29 6 120.8 7.71
Ave 6.08 64 17.9 0.64 3 9.5 0.28 2 107.4 7.35
+/- 0.44 7 1.2 0.06 1 0.6 0.04 1 12.2 2.68
Min 5.26 47 16.1 0.51 0 8.3 0.14 0 83.0 4.52
Max 6.68 78 20.3 0.76 5 10.3 0.33 6 125.3 14.12
Overview file "cycle6.ovw" written.
DG coordinate file "cycle6.cor" written, 20 conformers.
=================== CANDID cycle 7 ===================
- candid: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- candid: read cor cycle6.cor
DG coordinate file "cycle6.cor" read, 20 conformers.
- candid: read upl cycle6.upl
Distance constraint file "cycle6.upl" read, 1445 upper limits, 1741 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1103 peaks, 129 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
Peak list "c13no.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030.prot unknown=warn append
Chemical shift list "at3g51030.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 244 peaks, 32 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 4047 peaks set.
- candid:loadlists: peaks select none
0 of 4047 peaks, 0 of 4047 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 4047 peaks deleted.
- candid:loadlists: peaks select "! *, *"
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab
le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts
upport=0.75 quality=0.2
Peaks:
selected : 1103
with diagonal assignment : 129
without assignment possibility : 2
with one assignment possibility : 47
with multiple assignment possibilities : 925
with given assignment possibilities : 0
with unique volume contribution : 968
with multiple volume contributions : 0
eliminated by violation filter : 4
Peaks:
selected : 1103
without assignment : 56
with assignment : 1047
with unique assignment : 1047
with multiple assignment : 0
with reference assignment : 129
with identical reference assignment : 128
with compatible reference assignment : 0
with incompatible reference assignment : 1
with additional reference assignment : 0
with additional assignment : 918
Atoms with eliminated volume contribution > 2.5:
QD2 LEU 31 3.8
HN LEU 73 3.0
HN LYS+ 102 2.5
Peaks:
selected : 2700
with diagonal assignment : 465
without assignment possibility : 4
with one assignment possibility : 113
with multiple assignment possibilities : 2118
with given assignment possibilities : 0
with unique volume contribution : 2222
with multiple volume contributions : 0
eliminated by violation filter : 9
Peaks:
selected : 2700
without assignment : 111
with assignment : 2589
with unique assignment : 2589
with multiple assignment : 0
with reference assignment : 1605
with identical reference assignment : 1571
with compatible reference assignment : 0
with incompatible reference assignment : 31
with additional reference assignment : 3
with additional assignment : 987
Atoms with eliminated volume contribution > 2.5:
QD2 LEU 40 3.7
QG2 ILE 56 2.6
HN LYS+ 65 3.0
QD1 ILE 89 3.0
QG1 VAL 107 2.6
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 8
with one assignment possibility : 20
with multiple assignment possibilities : 184
with given assignment possibilities : 0
with unique volume contribution : 204
with multiple volume contributions : 0
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 23
with assignment : 221
with unique assignment : 221
with multiple assignment : 0
with reference assignment : 32
with identical reference assignment : 32
with compatible reference assignment : 0
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 189
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1103 of 4047 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.51E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 2700 of 4047 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 5.29E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 244 of 4047 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 8.03E+09 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4047 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1103 of 4047 assignments selected.
- candid: write peaks n15no-cycle7.peaks
Peak list "n15no-cycle7.peaks" written, 1103 peaks, 1016 assignments.
- candid: write peaks n15no-cycle7-ref.peaks reference
Peak list "n15no-cycle7-ref.peaks" written, 1103 peaks, 129 assignments.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.10E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
887 upper limits added, 0/1 at lower/upper bound, average 3.98 A.
- candid: write upl n15no-cycle7.upl
Distance constraint file "n15no-cycle7.upl" written, 887 upper limits, 887 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 18 2.0%
3.00-3.99 A: 445 50.2%
4.00-4.99 A: 405 45.7%
5.00-5.99 A: 19 2.1%
6.00- A: 0 0.0%
All: 887 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 2700 of 4047 assignments selected.
- candid: write peaks c13no-cycle7.peaks
Peak list "c13no-cycle7.peaks" written, 2700 peaks, 2489 assignments.
- candid: write peaks c13no-cycle7-ref.peaks reference
Peak list "c13no-cycle7-ref.peaks" written, 2700 peaks, 1605 assignments.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.74E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2024 upper limits added, 42/23 at lower/upper bound, average 3.56 A.
- candid: write upl c13no-cycle7.upl
Distance constraint file "c13no-cycle7.upl" written, 2024 upper limits, 2024 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 335 16.6%
3.00-3.99 A: 1256 62.1%
4.00-4.99 A: 387 19.1%
5.00-5.99 A: 46 2.3%
6.00- A: 0 0.0%
All: 2024 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 244 of 4047 assignments selected.
- candid: write peaks c13noar-cycle7.peaks
Peak list "c13noar-cycle7.peaks" written, 244 peaks, 202 assignments.
- candid: write peaks c13noar-cycle7-ref.peaks reference
Peak list "c13noar-cycle7-ref.peaks" written, 244 peaks, 32 assignments.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 5.90E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
170 upper limits added, 0/0 at lower/upper bound, average 4.05 A.
- candid: write upl c13noar-cycle7.upl
Distance constraint file "c13noar-cycle7.upl" written, 170 upper limits, 170 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.6%
3.00-3.99 A: 70 41.2%
4.00-4.99 A: 99 58.2%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 170 100.0%
- candid: distance delete
170 distance constraints deleted.
- candid: read upl n15no-cycle7.upl append
Distance constraint file "n15no-cycle7.upl" read, 887 upper limits, 887 assignments.
- candid: read upl c13no-cycle7.upl append
Distance constraint file "c13no-cycle7.upl" read, 2024 upper limits, 2024 assignments.
- candid: distance unique
1059 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle7.upl append
Distance constraint file "c13noar-cycle7.upl" read, 170 upper limits, 170 assignments.
- candid: distance unique
74 duplicate distance constraints deleted.
- candid: distance multiple
617 distance constraints deleted.
- candid: write upl cycle7.upl
Distance constraint file "cycle7.upl" written, 1331 upper limits, 1331 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 95 7.1%
3.00-3.99 A: 723 54.3%
4.00-4.99 A: 490 36.8%
5.00-5.99 A: 23 1.7%
6.00- A: 0 0.0%
All: 1331 100.0%
- CANDID:ANNEAL: ./init
- init: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- init: read seq at3g51030.seq
Sequence file "at3g51030.seq" read, 124 residues.
- CANDID:ANNEAL: read upl cycle7.upl
Distance constraint file "cycle7.upl" read, 1331 upper limits, 1331 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
Angle constraint file "at3g51030.aco" read, 165 constraints for 165 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 42587).
Structure annealed in 35 s, f = 6.59731.
Structure annealed in 35 s, f = 36.7010.
Structure annealed in 35 s, f = 6.69954.
Structure annealed in 34 s, f = 23.6369.
Structure annealed in 36 s, f = 8.01066.
Structure annealed in 35 s, f = 20.3884.
Structure annealed in 35 s, f = 6.75563.
Structure annealed in 36 s, f = 6.79161.
Structure annealed in 35 s, f = 6.83291.
Structure annealed in 34 s, f = 8.50723.
Structure annealed in 35 s, f = 7.01122.
Structure annealed in 36 s, f = 12.9391.
Structure annealed in 35 s, f = 10.8869.
Structure annealed in 35 s, f = 6.17329.
Structure annealed in 35 s, f = 6.68847.
Structure annealed in 36 s, f = 8.13583.
Structure annealed in 34 s, f = 5.73863.
Structure annealed in 34 s, f = 17.7248.
Structure annealed in 35 s, f = 6.11290.
Structure annealed in 35 s, f = 5.59232.
Structure annealed in 34 s, f = 8.39328.
Structure annealed in 35 s, f = 6.87410.
Structure annealed in 33 s, f = 19.0756.
Structure annealed in 34 s, f = 7.87788.
Structure annealed in 34 s, f = 7.63802.
Structure annealed in 35 s, f = 7.64058.
Structure annealed in 34 s, f = 17.3339.
Structure annealed in 35 s, f = 5.84136.
Structure annealed in 35 s, f = 6.34468.
Structure annealed in 36 s, f = 5.56018.
Structure annealed in 35 s, f = 11.7295.
Structure annealed in 35 s, f = 5.34406.
Structure annealed in 34 s, f = 6.47473.
Structure annealed in 35 s, f = 6.76716.
Structure annealed in 35 s, f = 5.09147.
Structure annealed in 35 s, f = 6.82235.
Structure annealed in 35 s, f = 9.61851.
Structure annealed in 36 s, f = 7.37657.
Structure annealed in 35 s, f = 5.78874.
Structure annealed in 34 s, f = 15.7162.
Structure annealed in 35 s, f = 8.13174.
Structure annealed in 36 s, f = 15.4683.
Structure annealed in 35 s, f = 6.09942.
Structure annealed in 34 s, f = 5.29528.
Structure annealed in 34 s, f = 8.10339.
Structure annealed in 35 s, f = 18.2330.
Structure annealed in 35 s, f = 7.82399.
Structure annealed in 34 s, f = 8.53443.
Structure annealed in 34 s, f = 6.27190.
Structure annealed in 35 s, f = 8.76706.
Structure annealed in 36 s, f = 19.4627.
Structure annealed in 35 s, f = 4.99119.
Structure annealed in 34 s, f = 6.34646.
Structure annealed in 35 s, f = 7.11627.
Structure annealed in 35 s, f = 9.33634.
Structure annealed in 34 s, f = 9.02687.
Structure annealed in 36 s, f = 5.52647.
Structure annealed in 36 s, f = 4.38900.
Structure annealed in 34 s, f = 11.6183.
Structure annealed in 36 s, f = 8.23679.
Structure annealed in 35 s, f = 7.09536.
Structure annealed in 34 s, f = 9.34956.
Structure annealed in 35 s, f = 17.7486.
Structure annealed in 33 s, f = 6.19607.
Structure annealed in 34 s, f = 5.88368.
Structure annealed in 35 s, f = 5.45324.
Structure annealed in 36 s, f = 24.1120.
Structure annealed in 35 s, f = 19.2033.
Structure annealed in 34 s, f = 6.25948.
Structure annealed in 35 s, f = 11.5336.
Structure annealed in 34 s, f = 21.1588.
Structure annealed in 35 s, f = 6.93391.
Structure annealed in 34 s, f = 7.33157.
Structure annealed in 34 s, f = 5.79932.
Structure annealed in 34 s, f = 5.32420.
Structure annealed in 35 s, f = 9.22360.
Structure annealed in 34 s, f = 6.35918.
Structure annealed in 35 s, f = 19.2018.
Structure annealed in 35 s, f = 33.6761.
Structure annealed in 35 s, f = 6.71588.
Structure annealed in 35 s, f = 22.5352.
Structure annealed in 35 s, f = 31.2171.
Structure annealed in 35 s, f = 7.71486.
Structure annealed in 34 s, f = 9.61139.
Structure annealed in 33 s, f = 8.76603.
Structure annealed in 35 s, f = 5.75700.
Structure annealed in 35 s, f = 6.36519.
Structure annealed in 35 s, f = 9.09814.
Structure annealed in 35 s, f = 26.6610.
Structure annealed in 33 s, f = 6.75810.
Structure annealed in 35 s, f = 30.0193.
Structure annealed in 34 s, f = 10.0024.
Structure annealed in 34 s, f = 6.40863.
Structure annealed in 34 s, f = 4.26715.
Structure annealed in 35 s, f = 6.47802.
Structure annealed in 35 s, f = 10.2605.
Structure annealed in 34 s, f = 5.94050.
Structure annealed in 34 s, f = 5.51526.
Structure annealed in 34 s, f = 20.4548.
Structure annealed in 34 s, f = 10.1711.
100 structures finished in 176 s (1 s/structure).
- CANDID:ANNEAL: overview cycle7 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 4.27 55 15.4 0.46 2 7.6 0.22 0 102.2 4.83
2 4.39 60 16.6 0.47 0 7.0 0.17 1 81.8 7.96
3 4.99 60 16.7 0.59 2 7.4 0.24 1 98.6 6.25
4 5.09 68 17.1 0.69 3 9.2 0.24 2 102.9 6.91
5 5.30 62 17.1 0.54 5 8.6 0.25 3 118.7 6.96
6 5.32 58 17.1 0.51 2 8.7 0.24 1 97.2 8.84
7 5.34 63 17.4 0.63 2 8.8 0.23 2 121.4 5.75
8 5.45 59 17.4 0.55 3 8.4 0.24 4 99.0 7.43
9 5.52 65 17.6 0.51 4 8.1 0.26 0 77.1 4.59
10 5.53 68 17.6 0.60 2 8.5 0.21 2 123.3 8.02
11 5.56 59 16.9 0.63 2 10.1 0.28 3 125.9 6.35
12 5.59 59 17.4 0.50 3 9.2 0.33 1 102.6 9.82
13 5.74 65 18.1 0.58 2 8.0 0.27 2 110.3 9.14
14 5.76 68 18.5 0.51 2 8.1 0.27 2 101.6 9.05
15 5.79 71 18.4 0.56 3 9.6 0.22 4 109.3 6.92
16 5.80 74 19.8 0.60 3 8.0 0.22 3 99.5 8.26
17 5.84 67 19.0 0.63 0 9.0 0.16 3 113.2 6.56
18 5.88 72 18.9 0.46 3 8.7 0.28 2 116.1 9.80
19 5.94 58 17.5 0.68 4 10.1 0.29 1 110.0 5.60
20 6.10 66 18.5 0.60 3 8.6 0.32 3 114.9 5.29
Ave 5.46 64 17.6 0.57 3 8.6 0.25 2 106.3 7.22
+/- 0.47 5 1.0 0.07 1 0.8 0.04 1 12.4 1.56
Min 4.27 55 15.4 0.46 0 7.0 0.16 0 77.1 4.59
Max 6.10 74 19.8 0.69 5 10.1 0.33 4 125.9 9.82
Overview file "cycle7.ovw" written.
DG coordinate file "cycle7.cor" written, 20 conformers.
cyana>
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
08-Jun-2004 21:02:58