08-Jun-2004 19:10:04
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 49 s, f = 141.888.
Structure annealed in 62 s, f = 162.553.
Structure annealed in 62 s, f = 160.913.
Structure annealed in 64 s, f = 129.369.
Structure annealed in 64 s, f = 132.894.
Structure annealed in 62 s, f = 147.000.
Structure annealed in 63 s, f = 185.342.
Structure annealed in 65 s, f = 178.652.
Structure annealed in 64 s, f = 176.810.
Structure annealed in 63 s, f = 146.120.
Structure annealed in 63 s, f = 158.705.
Structure annealed in 64 s, f = 210.338.
Structure annealed in 64 s, f = 169.966.
Structure annealed in 63 s, f = 276.436.
Structure annealed in 63 s, f = 203.839.
Structure annealed in 63 s, f = 167.087.
Structure annealed in 64 s, f = 186.408.
Structure annealed in 64 s, f = 206.789.
Structure annealed in 64 s, f = 175.812.
Structure annealed in 49 s, f = 187.779.
Structure annealed in 63 s, f = 206.570.
Structure annealed in 63 s, f = 190.963.
Structure annealed in 63 s, f = 142.375.
Structure annealed in 63 s, f = 134.044.
Structure annealed in 63 s, f = 183.663.
Structure annealed in 63 s, f = 214.117.
Structure annealed in 63 s, f = 159.435.
Structure annealed in 63 s, f = 160.341.
Structure annealed in 63 s, f = 183.081.
Structure annealed in 63 s, f = 154.541.
Structure annealed in 63 s, f = 110.612.
Structure annealed in 64 s, f = 100.300.
Structure annealed in 64 s, f = 83.5271.
Structure annealed in 64 s, f = 198.997.
Structure annealed in 65 s, f = 203.734.
Structure annealed in 64 s, f = 203.478.
Structure annealed in 63 s, f = 158.803.
Structure annealed in 65 s, f = 171.702.
Structure annealed in 49 s, f = 172.584.
Structure annealed in 62 s, f = 150.347.
Structure annealed in 63 s, f = 236.504.
Structure annealed in 62 s, f = 196.433.
Structure annealed in 63 s, f = 149.721.
Structure annealed in 63 s, f = 202.101.
Structure annealed in 62 s, f = 166.895.
Structure annealed in 62 s, f = 138.894.
Structure annealed in 63 s, f = 139.698.
Structure annealed in 63 s, f = 132.749.
Structure annealed in 63 s, f = 102.086.
Structure annealed in 63 s, f = 171.291.
Structure annealed in 63 s, f = 164.819.
Structure annealed in 64 s, f = 186.956.
Structure annealed in 65 s, f = 164.576.
Structure annealed in 63 s, f = 176.832.
Structure annealed in 64 s, f = 201.538.
Structure annealed in 65 s, f = 178.207.
Structure annealed in 63 s, f = 78.7201.
Structure annealed in 49 s, f = 167.542.
Structure annealed in 63 s, f = 200.571.
Structure annealed in 62 s, f = 94.1123.
Structure annealed in 62 s, f = 167.119.
Structure annealed in 62 s, f = 98.3923.
Structure annealed in 63 s, f = 92.4827.
Structure annealed in 63 s, f = 181.660.
Structure annealed in 63 s, f = 219.662.
Structure annealed in 63 s, f = 176.012.
Structure annealed in 64 s, f = 168.222.
Structure annealed in 64 s, f = 246.693.
Structure annealed in 63 s, f = 162.512.
Structure annealed in 62 s, f = 73.8273.
Structure annealed in 64 s, f = 156.430.
Structure annealed in 63 s, f = 172.439.
Structure annealed in 63 s, f = 131.509.
Structure annealed in 64 s, f = 202.500.
Structure annealed in 65 s, f = 158.465.
Structure annealed in 65 s, f = 175.685.
Structure annealed in 49 s, f = 152.657.
Structure annealed in 49 s, f = 161.991.
Structure annealed in 63 s, f = 248.843.
Structure annealed in 62 s, f = 138.510.
Structure annealed in 62 s, f = 90.5405.
Structure annealed in 62 s, f = 158.025.
Structure annealed in 64 s, f = 149.411.
Structure annealed in 63 s, f = 144.910.
Structure annealed in 63 s, f = 244.923.
Structure annealed in 62 s, f = 130.468.
Structure annealed in 63 s, f = 233.886.
Structure annealed in 63 s, f = 127.767.
Structure annealed in 64 s, f = 207.648.
Structure annealed in 62 s, f = 154.090.
Structure annealed in 62 s, f = 73.8806.
Structure annealed in 63 s, f = 136.812.
Structure annealed in 62 s, f = 116.713.
Structure annealed in 64 s, f = 165.588.
Structure annealed in 65 s, f = 164.559.
Structure annealed in 65 s, f = 150.372.
Structure annealed in 49 s, f = 201.702.
Structure annealed in 62 s, f = 130.489.
Structure annealed in 62 s, f = 179.546.
Structure annealed in 49 s, f = 209.856.
100 structures finished in 375 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 73.83 6 78.0 2.14 32 31.9 0.55 35 534.5 26.56
2 73.88 3 76.2 2.16 28 29.9 0.47 35 635.2 28.19
3 78.72 5 81.5 2.44 50 38.3 0.68 30 498.9 26.34
4 83.53 5 85.0 2.35 32 36.6 0.58 43 591.0 28.42
5 90.54 4 89.5 2.38 42 39.4 0.61 45 607.5 31.86
6 92.48 3 94.9 2.36 54 43.1 0.61 45 653.2 33.36
7 94.11 6 87.5 2.23 39 38.4 0.78 47 655.0 53.60
8 98.39 5 91.2 2.33 57 43.0 0.60 48 769.6 41.84
9 100.30 5 99.2 2.28 54 45.2 0.62 45 582.3 30.11
10 102.08 5 92.0 2.46 40 37.7 0.58 45 817.7 63.23
11 110.61 4 93.9 2.41 64 47.3 0.59 53 919.1 38.07
12 116.71 6 95.3 3.09 63 50.1 0.57 57 939.8 37.25
13 127.77 4 108.0 2.08 65 53.5 0.73 57 903.5 79.97
14 129.37 7 105.5 3.29 56 44.8 0.65 39 746.9 70.26
15 130.47 7 107.6 3.31 36 41.2 0.39 37 756.1123.10
16 130.49 8 108.2 2.06 82 55.1 0.89 65 1040.3 44.96
17 131.51 5 107.2 2.58 64 50.2 0.66 57 998.4 70.59
18 132.75 8 109.7 2.41 61 48.3 0.56 58 937.5 47.62
19 132.89 5 106.6 2.12 82 59.6 0.66 62 1095.2 50.15
20 134.04 5 105.1 3.46 37 39.7 0.50 49 913.1 77.48
Ave 108.22 5 96.1 2.50 52 43.7 0.61 48 779.7 50.15
+/- 21.35 1 10.6 0.42 15 7.5 0.11 9 175.7 23.95
Min 73.83 3 76.2 2.06 28 29.9 0.39 30 498.9 26.34
Max 134.04 8 109.7 3.46 82 59.6 0.89 65 1095.2123.10
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 : 446
with multiple volume contributions : 526
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 39
with assignment : 1064
with unique assignment : 554
with multiple assignment : 510
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 : 1215
with multiple volume contributions : 1016
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 85
with assignment : 2615
with unique assignment : 1520
with multiple assignment : 1095
with reference assignment : 1605
with identical reference assignment : 1008
with compatible reference assignment : 589
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 1010
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD2 LEU 40 2.9
QD PHE 59 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 : 71
with multiple volume contributions : 133
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 17
with assignment : 227
with unique assignment : 102
with multiple assignment : 125
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, 2035 of 7132 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 9.54E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 4539 of 7132 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.07E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 558 of 7132 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.68E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 7132 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1948 of 6882 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 9.25E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
924 upper limits added, 0/1 at lower/upper bound, average 3.88 A.
- candid: write upl n15no-cycle2.upl
Distance constraint file "n15no-cycle2.upl" written, 924 upper limits, 1747 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 32 3.5%
3.00-3.99 A: 497 53.8%
4.00-4.99 A: 391 42.3%
5.00-5.99 A: 4 0.4%
6.00- A: 0 0.0%
All: 924 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 4390 of 6882 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.90E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2115 upper limits added, 76/20 at lower/upper bound, average 3.42 A.
- candid: write upl c13no-cycle2.upl
Distance constraint file "c13no-cycle2.upl" written, 2115 upper limits, 3593 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 477 22.6%
3.00-3.99 A: 1377 65.1%
4.00-4.99 A: 229 10.8%
5.00-5.99 A: 32 1.5%
6.00- A: 0 0.0%
All: 2115 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 544 of 6882 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.30E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
189 upper limits added, 0/3 at lower/upper bound, average 4.65 A.
- candid: write upl c13noar-cycle2.upl
Distance constraint file "c13noar-cycle2.upl" written, 189 upper limits, 488 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 19 10.1%
4.00-4.99 A: 123 65.1%
5.00-5.99 A: 47 24.9%
6.00- A: 0 0.0%
All: 189 100.0%
- candid: distance delete
488 distance constraints deleted.
- candid: read upl n15no-cycle2.upl append
Distance constraint file "n15no-cycle2.upl" read, 924 upper limits, 1747 assignments.
- candid: read upl c13no-cycle2.upl append
Distance constraint file "c13no-cycle2.upl" read, 2115 upper limits, 3593 assignments.
- candid: distance unique
502 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle2.upl append
Distance constraint file "c13noar-cycle2.upl" read, 189 upper limits, 488 assignments.
- candid: distance unique
27 duplicate distance constraints deleted.
- candid: distance select "*, * levels=4.. multiple=ifall"
301 of 2699 distance constraints, 870 of 5200 assignments selected.
- candid: distance combine support=0.0..10000.0 combination=advanced equal
301 constraints: 1 unchanged, 300 combined, 0 deleted.
- candid: distance select "*, *"
2699 of 2699 distance constraints, 6068 of 6068 assignments selected.
- candid: distance multiple
802 distance constraints deleted.
- candid: write upl cycle2.upl
Distance constraint file "cycle2.upl" written, 1897 upper limits, 4824 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 223 11.8%
3.00-3.99 A: 1212 63.9%
4.00-4.99 A: 420 22.1%
5.00-5.99 A: 42 2.2%
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, 4824 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 = 132.942.
Structure annealed in 52 s, f = 53.5196.
Structure annealed in 53 s, f = 160.201.
Structure annealed in 55 s, f = 116.006.
Structure annealed in 54 s, f = 46.9501.
Structure annealed in 52 s, f = 38.9964.
Structure annealed in 53 s, f = 139.637.
Structure annealed in 52 s, f = 46.0218.
Structure annealed in 53 s, f = 103.453.
Structure annealed in 54 s, f = 93.1762.
Structure annealed in 55 s, f = 109.326.
Structure annealed in 53 s, f = 126.025.
Structure annealed in 53 s, f = 98.0463.
Structure annealed in 54 s, f = 128.195.
Structure annealed in 53 s, f = 78.5397.
Structure annealed in 53 s, f = 155.003.
Structure annealed in 52 s, f = 45.9024.
Structure annealed in 52 s, f = 59.8538.
Structure annealed in 52 s, f = 49.4402.
Structure annealed in 43 s, f = 156.997.
Structure annealed in 53 s, f = 110.868.
Structure annealed in 54 s, f = 191.796.
Structure annealed in 52 s, f = 42.9370.
Structure annealed in 54 s, f = 173.164.
Structure annealed in 53 s, f = 141.103.
Structure annealed in 54 s, f = 179.150.
Structure annealed in 52 s, f = 64.2438.
Structure annealed in 52 s, f = 40.6429.
Structure annealed in 53 s, f = 118.050.
Structure annealed in 53 s, f = 142.026.
Structure annealed in 53 s, f = 144.556.
Structure annealed in 54 s, f = 181.392.
Structure annealed in 54 s, f = 153.347.
Structure annealed in 56 s, f = 161.171.
Structure annealed in 53 s, f = 76.5142.
Structure annealed in 54 s, f = 160.400.
Structure annealed in 55 s, f = 79.7782.
Structure annealed in 54 s, f = 162.238.
Structure annealed in 42 s, f = 62.1197.
Structure annealed in 53 s, f = 128.247.
Structure annealed in 53 s, f = 197.685.
Structure annealed in 53 s, f = 166.399.
Structure annealed in 53 s, f = 93.8083.
Structure annealed in 53 s, f = 69.2179.
Structure annealed in 53 s, f = 124.987.
Structure annealed in 53 s, f = 97.9601.
Structure annealed in 53 s, f = 149.126.
Structure annealed in 53 s, f = 154.789.
Structure annealed in 53 s, f = 96.3805.
Structure annealed in 53 s, f = 109.037.
Structure annealed in 53 s, f = 48.2278.
Structure annealed in 54 s, f = 171.624.
Structure annealed in 53 s, f = 101.049.
Structure annealed in 54 s, f = 106.881.
Structure annealed in 54 s, f = 169.044.
Structure annealed in 54 s, f = 101.180.
Structure annealed in 55 s, f = 177.082.
Structure annealed in 42 s, f = 40.0589.
Structure annealed in 53 s, f = 168.557.
Structure annealed in 52 s, f = 53.0332.
Structure annealed in 54 s, f = 153.243.
Structure annealed in 53 s, f = 133.690.
Structure annealed in 52 s, f = 111.775.
Structure annealed in 53 s, f = 53.2816.
Structure annealed in 52 s, f = 65.4376.
Structure annealed in 53 s, f = 123.270.
Structure annealed in 53 s, f = 156.569.
Structure annealed in 54 s, f = 148.042.
Structure annealed in 54 s, f = 113.837.
Structure annealed in 53 s, f = 107.559.
Structure annealed in 53 s, f = 75.5136.
Structure annealed in 53 s, f = 64.3593.
Structure annealed in 54 s, f = 102.537.
Structure annealed in 54 s, f = 106.932.
Structure annealed in 55 s, f = 81.9012.
Structure annealed in 55 s, f = 132.380.
Structure annealed in 42 s, f = 92.5207.
Structure annealed in 52 s, f = 61.5776.
Structure annealed in 53 s, f = 128.927.
Structure annealed in 42 s, f = 135.579.
Structure annealed in 52 s, f = 46.1723.
Structure annealed in 52 s, f = 44.0159.
Structure annealed in 52 s, f = 39.1097.
Structure annealed in 54 s, f = 148.552.
Structure annealed in 54 s, f = 137.122.
Structure annealed in 53 s, f = 113.664.
Structure annealed in 52 s, f = 41.0737.
Structure annealed in 53 s, f = 153.573.
Structure annealed in 54 s, f = 131.314.
Structure annealed in 53 s, f = 157.240.
Structure annealed in 54 s, f = 149.650.
Structure annealed in 53 s, f = 42.3216.
Structure annealed in 54 s, f = 178.591.
Structure annealed in 54 s, f = 83.1622.
Structure annealed in 55 s, f = 122.403.
Structure annealed in 54 s, f = 45.2899.
Structure annealed in 43 s, f = 174.483.
Structure annealed in 42 s, f = 244.471.
Structure annealed in 53 s, f = 135.385.
Structure annealed in 53 s, f = 134.905.
100 structures finished in 317 s (3 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 39.00 6 56.2 1.67 10 19.3 0.64 18 334.3 28.27
2 39.11 5 58.2 1.65 12 19.2 0.70 24 416.3 32.48
3 40.06 8 59.0 1.70 18 22.7 0.66 21 367.8 29.23
4 40.64 6 59.6 1.75 16 21.9 0.72 20 348.7 24.97
5 41.07 7 56.2 2.00 13 20.3 0.51 15 325.7 20.22
6 42.32 7 59.9 1.78 16 22.2 0.70 23 419.1 27.88
7 42.94 8 61.5 2.03 14 20.4 0.62 19 334.1 20.07
8 44.02 7 62.3 1.74 15 21.1 0.69 23 366.8 29.07
9 45.29 8 64.8 1.65 22 22.9 0.67 21 390.5 29.64
10 45.90 9 66.4 1.72 20 21.8 0.68 19 348.3 29.81
11 46.02 11 64.0 1.98 19 23.0 0.60 16 315.0 20.31
12 46.17 9 64.6 1.74 16 21.8 0.75 21 333.1 22.37
13 46.95 8 66.4 1.81 17 26.8 0.73 31 388.7 27.03
14 48.23 7 66.6 1.63 24 25.7 0.72 28 407.2 25.40
15 49.44 10 67.2 1.79 17 24.2 0.70 20 399.6 29.96
16 53.03 12 71.8 1.77 25 27.4 0.65 20 341.3 29.95
17 53.28 9 75.7 1.69 17 25.3 0.76 30 431.0 26.14
18 53.52 8 75.8 1.82 27 30.5 0.62 24 374.5 26.93
19 59.85 11 73.8 2.05 20 25.8 0.49 29 505.0 31.54
20 61.58 10 77.8 2.04 17 22.1 0.65 31 560.8 33.02
Ave 46.92 8 65.4 1.80 18 23.2 0.66 23 385.4 27.22
+/- 6.35 2 6.5 0.14 4 2.9 0.07 5 60.0 3.86
Min 39.00 5 56.2 1.63 10 19.2 0.49 15 315.0 20.07
Max 61.58 12 77.8 2.05 27 30.5 0.76 31 560.8 33.02
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, 4824 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 : 670
with multiple volume contributions : 302
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 44
with assignment : 1059
with unique assignment : 767
with multiple assignment : 292
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 : 1739
with multiple volume contributions : 492
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 91
with assignment : 2609
with unique assignment : 2030
with multiple assignment : 579
with reference assignment : 1605
with identical reference assignment : 1264
with compatible reference assignment : 333
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 1004
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD2 LEU 40 3.0
HN LYS+ 65 3.0
HZ PHE 72 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 : 114
with multiple volume contributions : 90
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 17
with assignment : 227
with unique assignment : 144
with multiple assignment : 83
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, 1461 of 5254 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 8.25E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3435 of 5254 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.38E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 358 of 5254 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.42E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 5254 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1446 of 5192 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 7.56E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
915 upper limits added, 4/1 at lower/upper bound, average 3.75 A.
- candid: write upl n15no-cycle3.upl
Distance constraint file "n15no-cycle3.upl" written, 915 upper limits, 1236 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 63 6.9%
3.00-3.99 A: 537 58.7%
4.00-4.99 A: 314 34.3%
5.00-5.99 A: 1 0.1%
6.00- A: 0 0.0%
All: 915 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3404 of 5192 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.28E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2097 upper limits added, 114/14 at lower/upper bound, average 3.29 A.
- candid: write upl c13no-cycle3.upl
Distance constraint file "c13no-cycle3.upl" written, 2097 upper limits, 2589 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 638 30.4%
3.00-3.99 A: 1314 62.7%
4.00-4.99 A: 121 5.8%
5.00-5.99 A: 24 1.1%
6.00- A: 0 0.0%
All: 2097 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 342 of 5192 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 8.53E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
182 upper limits added, 0/0 at lower/upper bound, average 4.31 A.
- candid: write upl c13noar-cycle3.upl
Distance constraint file "c13noar-cycle3.upl" written, 182 upper limits, 279 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.5%
3.00-3.99 A: 41 22.5%
4.00-4.99 A: 136 74.7%
5.00-5.99 A: 4 2.2%
6.00- A: 0 0.0%
All: 182 100.0%
- candid: distance delete
279 distance constraints deleted.
- candid: read upl n15no-cycle3.upl append
Distance constraint file "n15no-cycle3.upl" read, 915 upper limits, 1236 assignments.
- candid: read upl c13no-cycle3.upl append
Distance constraint file "c13no-cycle3.upl" read, 2097 upper limits, 2589 assignments.
- candid: distance unique
816 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle3.upl append
Distance constraint file "c13noar-cycle3.upl" read, 182 upper limits, 279 assignments.
- candid: distance unique
48 duplicate distance constraints deleted.
- candid: distance multiple
630 distance constraints deleted.
- candid: write upl cycle3.upl
Distance constraint file "cycle3.upl" written, 1700 upper limits, 2419 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 303 17.8%
3.00-3.99 A: 998 58.7%
4.00-4.99 A: 385 22.6%
5.00-5.99 A: 14 0.8%
6.00- A: 0 0.0%
All: 1700 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, 1700 upper limits, 2419 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 34 s, f = 53.8667.
Structure annealed in 42 s, f = 70.7414.
Structure annealed in 42 s, f = 54.0751.
Structure annealed in 44 s, f = 54.0416.
Structure annealed in 43 s, f = 53.3034.
Structure annealed in 42 s, f = 84.0018.
Structure annealed in 43 s, f = 50.8183.
Structure annealed in 42 s, f = 59.6861.
Structure annealed in 42 s, f = 48.6250.
Structure annealed in 43 s, f = 54.7437.
Structure annealed in 43 s, f = 51.5037.
Structure annealed in 42 s, f = 70.9519.
Structure annealed in 42 s, f = 50.9112.
Structure annealed in 42 s, f = 52.6329.
Structure annealed in 42 s, f = 49.2715.
Structure annealed in 42 s, f = 54.1270.
Structure annealed in 42 s, f = 55.5418.
Structure annealed in 43 s, f = 54.7278.
Structure annealed in 43 s, f = 62.1372.
Structure annealed in 34 s, f = 89.3856.
Structure annealed in 42 s, f = 51.7575.
Structure annealed in 41 s, f = 49.1737.
Structure annealed in 42 s, f = 47.7915.
Structure annealed in 42 s, f = 97.0057.
Structure annealed in 42 s, f = 47.5606.
Structure annealed in 43 s, f = 48.2500.
Structure annealed in 42 s, f = 50.4074.
Structure annealed in 43 s, f = 51.3432.
Structure annealed in 42 s, f = 48.1850.
Structure annealed in 43 s, f = 49.4772.
Structure annealed in 43 s, f = 58.9277.
Structure annealed in 42 s, f = 49.8403.
Structure annealed in 43 s, f = 54.0539.
Structure annealed in 42 s, f = 52.9571.
Structure annealed in 42 s, f = 71.5179.
Structure annealed in 43 s, f = 48.4872.
Structure annealed in 43 s, f = 55.8321.
Structure annealed in 44 s, f = 50.0575.
Structure annealed in 34 s, f = 52.5928.
Structure annealed in 42 s, f = 46.6768.
Structure annealed in 42 s, f = 50.9618.
Structure annealed in 42 s, f = 58.4340.
Structure annealed in 42 s, f = 50.3760.
Structure annealed in 42 s, f = 49.4823.
Structure annealed in 42 s, f = 46.1780.
Structure annealed in 42 s, f = 49.6479.
Structure annealed in 42 s, f = 53.9030.
Structure annealed in 42 s, f = 48.1800.
Structure annealed in 43 s, f = 53.4144.
Structure annealed in 42 s, f = 45.6838.
Structure annealed in 43 s, f = 51.4656.
Structure annealed in 42 s, f = 47.3102.
Structure annealed in 43 s, f = 47.5589.
Structure annealed in 43 s, f = 49.5427.
Structure annealed in 45 s, f = 425.407.
Structure annealed in 42 s, f = 56.7683.
Structure annealed in 44 s, f = 50.3283.
Structure annealed in 34 s, f = 47.7983.
Structure annealed in 42 s, f = 63.1025.
Structure annealed in 42 s, f = 50.8267.
Structure annealed in 42 s, f = 52.6247.
Structure annealed in 42 s, f = 42.0866.
Structure annealed in 42 s, f = 53.1981.
Structure annealed in 42 s, f = 58.2618.
Structure annealed in 43 s, f = 52.8863.
Structure annealed in 42 s, f = 50.5242.
Structure annealed in 42 s, f = 76.4739.
Structure annealed in 42 s, f = 45.6208.
Structure annealed in 43 s, f = 55.8475.
Structure annealed in 43 s, f = 66.5339.
Structure annealed in 43 s, f = 45.9083.
Structure annealed in 43 s, f = 44.0106.
Structure annealed in 42 s, f = 48.8842.
Structure annealed in 43 s, f = 71.0258.
Structure annealed in 44 s, f = 60.2059.
Structure annealed in 43 s, f = 52.3012.
Structure annealed in 34 s, f = 55.6669.
Structure annealed in 42 s, f = 82.5631.
Structure annealed in 42 s, f = 92.9952.
Structure annealed in 42 s, f = 48.5439.
Structure annealed in 42 s, f = 73.2426.
Structure annealed in 43 s, f = 50.5250.
Structure annealed in 42 s, f = 44.1573.
Structure annealed in 43 s, f = 47.9033.
Structure annealed in 43 s, f = 44.9117.
Structure annealed in 42 s, f = 63.5942.
Structure annealed in 43 s, f = 47.0202.
Structure annealed in 43 s, f = 43.4031.
Structure annealed in 42 s, f = 47.0659.
Structure annealed in 42 s, f = 46.2198.
Structure annealed in 42 s, f = 53.9168.
Structure annealed in 42 s, f = 46.2194.
Structure annealed in 43 s, f = 46.3583.
Structure annealed in 34 s, f = 52.2766.
Structure annealed in 43 s, f = 60.3712.
Structure annealed in 43 s, f = 52.4988.
Structure annealed in 34 s, f = 57.8106.
Structure annealed in 34 s, f = 56.3718.
Structure annealed in 33 s, f = 48.7331.
Structure annealed in 34 s, f = 49.7491.
100 structures finished in 245 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 42.09 21 76.1 1.08 18 24.6 0.39 23 350.9 31.30
2 43.40 19 76.7 1.04 22 24.6 0.31 19 325.2 33.83
3 44.01 24 76.6 0.99 13 24.3 0.54 22 357.8 33.39
4 44.16 20 77.6 1.00 17 25.8 0.49 20 324.4 35.57
5 44.91 22 77.1 1.03 21 26.7 0.41 20 337.7 31.11
6 45.62 24 81.2 1.03 21 27.6 0.51 19 335.8 34.38
7 45.68 19 81.4 1.10 23 28.3 0.31 20 316.9 29.02
8 45.91 24 81.7 1.10 17 26.2 0.44 18 333.4 33.99
9 46.18 27 81.6 1.07 18 26.1 0.29 15 298.4 32.70
10 46.22 23 79.8 1.04 20 26.2 0.29 15 324.4 35.48
11 46.22 25 81.8 1.03 25 27.2 0.37 14 323.2 31.11
12 46.36 26 79.9 1.02 29 28.0 0.48 19 345.0 33.03
13 46.68 25 78.7 1.13 23 29.3 0.62 21 340.2 29.13
14 47.02 29 84.5 1.08 16 27.4 0.37 25 338.9 27.68
15 47.07 24 83.7 1.11 24 26.9 0.31 19 332.6 33.43
16 47.31 24 79.8 1.09 25 29.4 0.50 22 368.7 31.65
17 47.56 28 80.5 1.06 14 24.7 0.38 16 329.7 37.96
18 47.56 29 75.6 1.23 25 25.5 0.42 25 350.2 32.30
19 47.79 25 82.9 1.01 19 26.3 0.48 18 360.3 35.43
20 47.80 27 84.1 1.13 26 31.9 0.45 20 330.1 32.89
Ave 45.98 24 80.1 1.07 21 26.9 0.42 20 336.2 32.77
+/- 1.53 3 2.7 0.06 4 1.8 0.09 3 15.9 2.43
Min 42.09 19 75.6 0.99 13 24.3 0.29 14 298.4 27.68
Max 47.80 29 84.5 1.23 29 31.9 0.62 25 368.7 37.96
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, 1700 upper limits, 2419 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 : 691
with multiple volume contributions : 281
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 45
with assignment : 1058
with unique assignment : 788
with multiple assignment : 270
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 : 1800
with multiple volume contributions : 431
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 88
with assignment : 2612
with unique assignment : 2094
with multiple assignment : 518
with reference assignment : 1605
with identical reference assignment : 1289
with compatible reference assignment : 308
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 1007
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD1 LEU 40 2.9
QD2 LEU 40 3.0
QD PHE 59 2.8
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 : 128
with multiple volume contributions : 76
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 17
with assignment : 227
with unique assignment : 156
with multiple assignment : 71
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, 1416 of 5104 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 6.81E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3356 of 5104 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.14E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 332 of 5104 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 7.56E+06 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 5104 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1399 of 5033 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 6.08E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
907 upper limits added, 8/0 at lower/upper bound, average 3.61 A.
- candid: write upl n15no-cycle4.upl
Distance constraint file "n15no-cycle4.upl" written, 907 upper limits, 1181 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 97 10.7%
3.00-3.99 A: 572 63.1%
4.00-4.99 A: 237 26.1%
5.00-5.99 A: 1 0.1%
6.00- A: 0 0.0%
All: 907 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3319 of 5033 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 1.98E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2075 upper limits added, 134/9 at lower/upper bound, average 3.22 A.
- candid: write upl c13no-cycle4.upl
Distance constraint file "c13no-cycle4.upl" written, 2075 upper limits, 2482 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 731 35.2%
3.00-3.99 A: 1234 59.5%
4.00-4.99 A: 88 4.2%
5.00-5.99 A: 22 1.1%
6.00- A: 0 0.0%
All: 2075 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 315 of 5033 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 3.98E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
174 upper limits added, 0/0 at lower/upper bound, average 3.80 A.
- candid: write upl c13noar-cycle4.upl
Distance constraint file "c13noar-cycle4.upl" written, 174 upper limits, 244 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 5 2.9%
3.00-3.99 A: 108 62.1%
4.00-4.99 A: 61 35.1%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 174 100.0%
- candid: distance delete
244 distance constraints deleted.
- candid: read upl n15no-cycle4.upl append
Distance constraint file "n15no-cycle4.upl" read, 907 upper limits, 1181 assignments.
- candid: read upl c13no-cycle4.upl append
Distance constraint file "c13no-cycle4.upl" read, 2075 upper limits, 2482 assignments.
- candid: distance unique
863 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle4.upl append
Distance constraint file "c13noar-cycle4.upl" read, 174 upper limits, 244 assignments.
- candid: distance unique
50 duplicate distance constraints deleted.
- candid: distance multiple
584 distance constraints deleted.
- candid: write upl cycle4.upl
Distance constraint file "cycle4.upl" written, 1659 upper limits, 2215 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 373 22.5%
3.00-3.99 A: 1012 61.0%
4.00-4.99 A: 265 16.0%
5.00-5.99 A: 9 0.5%
6.00- A: 0 0.0%
All: 1659 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, 1659 upper limits, 2215 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 34 s, f = 48.3280.
Structure annealed in 41 s, f = 56.2463.
Structure annealed in 41 s, f = 50.2566.
Structure annealed in 43 s, f = 46.1955.
Structure annealed in 43 s, f = 45.2397.
Structure annealed in 41 s, f = 44.1374.
Structure annealed in 41 s, f = 80.2486.
Structure annealed in 41 s, f = 43.8056.
Structure annealed in 41 s, f = 59.4774.
Structure annealed in 42 s, f = 40.9617.
Structure annealed in 42 s, f = 70.8921.
Structure annealed in 41 s, f = 42.2010.
Structure annealed in 42 s, f = 42.8619.
Structure annealed in 41 s, f = 45.0821.
Structure annealed in 41 s, f = 40.4469.
Structure annealed in 41 s, f = 42.9719.
Structure annealed in 42 s, f = 48.2410.
Structure annealed in 41 s, f = 40.2070.
Structure annealed in 41 s, f = 58.5119.
Structure annealed in 33 s, f = 36.9693.
Structure annealed in 41 s, f = 61.5347.
Structure annealed in 41 s, f = 44.5723.
Structure annealed in 41 s, f = 44.9842.
Structure annealed in 41 s, f = 68.6066.
Structure annealed in 41 s, f = 44.2827.
Structure annealed in 41 s, f = 42.6842.
Structure annealed in 41 s, f = 42.4688.
Structure annealed in 42 s, f = 58.5021.
Structure annealed in 41 s, f = 46.9405.
Structure annealed in 41 s, f = 49.0168.
Structure annealed in 41 s, f = 53.4523.
Structure annealed in 41 s, f = 39.7014.
Structure annealed in 41 s, f = 48.1727.
Structure annealed in 42 s, f = 63.6469.
Structure annealed in 42 s, f = 47.1694.
Structure annealed in 42 s, f = 71.7373.
Structure annealed in 43 s, f = 45.2716.
Structure annealed in 43 s, f = 53.6014.
Structure annealed in 33 s, f = 54.9240.
Structure annealed in 41 s, f = 66.1286.
Structure annealed in 41 s, f = 42.0154.
Structure annealed in 41 s, f = 44.4650.
Structure annealed in 40 s, f = 51.1057.
Structure annealed in 42 s, f = 43.6390.
Structure annealed in 41 s, f = 63.4217.
Structure annealed in 41 s, f = 44.6795.
Structure annealed in 42 s, f = 45.3109.
Structure annealed in 41 s, f = 47.8943.
Structure annealed in 41 s, f = 39.5480.
Structure annealed in 42 s, f = 56.7414.
Structure annealed in 42 s, f = 57.3030.
Structure annealed in 42 s, f = 50.7657.
Structure annealed in 41 s, f = 40.9175.
Structure annealed in 42 s, f = 45.9413.
Structure annealed in 42 s, f = 44.5506.
Structure annealed in 42 s, f = 64.7882.
Structure annealed in 42 s, f = 58.1873.
Structure annealed in 34 s, f = 71.1561.
Structure annealed in 41 s, f = 89.8130.
Structure annealed in 40 s, f = 50.8877.
Structure annealed in 41 s, f = 64.3412.
Structure annealed in 41 s, f = 42.2561.
Structure annealed in 41 s, f = 50.2621.
Structure annealed in 41 s, f = 39.9434.
Structure annealed in 41 s, f = 53.5848.
Structure annealed in 42 s, f = 46.3194.
Structure annealed in 41 s, f = 44.9787.
Structure annealed in 41 s, f = 39.6598.
Structure annealed in 41 s, f = 63.3980.
Structure annealed in 41 s, f = 45.9767.
Structure annealed in 41 s, f = 51.5969.
Structure annealed in 41 s, f = 49.4022.
Structure annealed in 42 s, f = 49.8581.
Structure annealed in 42 s, f = 48.8416.
Structure annealed in 42 s, f = 46.4412.
Structure annealed in 42 s, f = 43.6798.
Structure annealed in 34 s, f = 55.5588.
Structure annealed in 41 s, f = 56.0791.
Structure annealed in 41 s, f = 44.1513.
Structure annealed in 41 s, f = 52.3782.
Structure annealed in 42 s, f = 47.2927.
Structure annealed in 41 s, f = 51.5588.
Structure annealed in 41 s, f = 48.6668.
Structure annealed in 42 s, f = 52.1109.
Structure annealed in 41 s, f = 42.9879.
Structure annealed in 41 s, f = 42.8405.
Structure annealed in 42 s, f = 56.6418.
Structure annealed in 41 s, f = 45.0083.
Structure annealed in 42 s, f = 40.9431.
Structure annealed in 41 s, f = 45.2492.
Structure annealed in 41 s, f = 50.8516.
Structure annealed in 33 s, f = 49.4400.
Structure annealed in 41 s, f = 59.1740.
Structure annealed in 41 s, f = 49.5945.
Structure annealed in 42 s, f = 52.3051.
Structure annealed in 42 s, f = 50.6379.
Structure annealed in 33 s, f = 69.2378.
Structure annealed in 41 s, f = 42.8217.
Structure annealed in 33 s, f = 66.9109.
Structure annealed in 41 s, f = 45.9068.
100 structures finished in 248 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 36.97 78 77.5 1.02 18 24.4 0.67 10 234.9 24.02
2 39.55 87 80.2 1.06 14 23.7 0.51 14 260.5 25.21
3 39.66 89 82.1 1.14 23 24.4 0.34 13 283.0 23.82
4 39.70 84 78.2 0.98 16 25.9 0.43 16 291.8 28.34
5 39.94 91 79.7 1.04 13 24.4 0.58 17 290.5 25.45
6 40.21 98 84.0 1.07 16 25.5 0.56 19 297.0 28.31
7 40.45 85 78.3 0.94 17 25.9 0.63 15 277.0 24.03
8 40.92 95 80.3 1.13 23 25.7 0.62 18 298.4 26.09
9 40.94 100 82.8 1.17 17 23.6 0.50 15 288.4 26.05
10 40.96 90 80.7 0.95 21 25.5 0.67 13 280.3 26.41
11 42.02 100 83.7 1.08 14 25.3 0.54 19 320.5 24.06
12 42.20 96 80.8 1.24 21 26.4 0.54 20 315.1 27.34
13 42.26 97 82.8 1.00 15 25.2 0.62 15 294.2 29.78
14 42.47 97 82.9 1.19 29 29.7 0.45 13 249.3 27.34
15 42.68 98 77.6 0.87 18 24.8 0.47 19 365.9 40.08
16 42.82 101 84.0 0.87 20 26.8 0.60 14 303.4 27.25
17 42.84 96 80.8 1.03 19 26.9 0.61 15 283.0 27.10
18 42.86 100 83.3 1.05 17 27.0 0.43 16 282.7 29.49
19 42.97 92 82.4 1.54 21 27.2 0.54 11 221.0 25.41
20 42.99 95 84.6 1.07 28 28.7 0.58 11 259.0 25.99
Ave 41.27 93 81.3 1.07 19 25.8 0.54 15 284.8 27.08
+/- 1.57 6 2.2 0.14 4 1.5 0.08 3 30.7 3.44
Min 36.97 78 77.5 0.87 13 23.6 0.34 10 221.0 23.82
Max 42.99 101 84.6 1.54 29 29.7 0.67 20 365.9 40.08
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, 1659 upper limits, 2215 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 : 738
with multiple volume contributions : 234
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 45
with assignment : 1058
with unique assignment : 831
with multiple assignment : 227
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 : 1849
with multiple volume contributions : 382
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 90
with assignment : 2610
with unique assignment : 2129
with multiple assignment : 481
with reference assignment : 1605
with identical reference assignment : 1301
with compatible reference assignment : 296
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 1005
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD1 LEU 40 2.9
QD2 LEU 40 4.0
HN LYS+ 65 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 : 147
with multiple volume contributions : 57
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 19
with assignment : 225
with unique assignment : 174
with multiple assignment : 51
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 : 193
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1359 of 4958 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 8.10E+06 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3296 of 4958 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.77E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 303 of 4958 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.08E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4958 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1338 of 4886 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 7.17E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
898 upper limits added, 4/1 at lower/upper bound, average 3.71 A.
- candid: write upl n15no-cycle5.upl
Distance constraint file "n15no-cycle5.upl" written, 898 upper limits, 1111 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 68 7.6%
3.00-3.99 A: 542 60.4%
4.00-4.99 A: 287 32.0%
5.00-5.99 A: 1 0.1%
6.00- A: 0 0.0%
All: 898 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3259 of 4886 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.47E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2050 upper limits added, 96/18 at lower/upper bound, average 3.33 A.
- candid: write upl c13no-cycle5.upl
Distance constraint file "c13no-cycle5.upl" written, 2050 upper limits, 2397 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 578 28.2%
3.00-3.99 A: 1292 63.0%
4.00-4.99 A: 154 7.5%
5.00-5.99 A: 26 1.3%
6.00- A: 0 0.0%
All: 2050 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 289 of 4886 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 4.22E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
175 upper limits added, 0/0 at lower/upper bound, average 3.83 A.
- candid: write upl c13noar-cycle5.upl
Distance constraint file "c13noar-cycle5.upl" written, 175 upper limits, 219 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 5 2.9%
3.00-3.99 A: 102 58.3%
4.00-4.99 A: 68 38.9%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 175 100.0%
- candid: distance delete
219 distance constraints deleted.
- candid: read upl n15no-cycle5.upl append
Distance constraint file "n15no-cycle5.upl" read, 898 upper limits, 1111 assignments.
- candid: read upl c13no-cycle5.upl append
Distance constraint file "c13no-cycle5.upl" read, 2050 upper limits, 2397 assignments.
- candid: distance unique
865 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle5.upl append
Distance constraint file "c13noar-cycle5.upl" read, 175 upper limits, 219 assignments.
- candid: distance unique
55 duplicate distance constraints deleted.
- candid: distance multiple
632 distance constraints deleted.
- candid: write upl cycle5.upl
Distance constraint file "cycle5.upl" written, 1571 upper limits, 1997 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 259 16.5%
3.00-3.99 A: 976 62.1%
4.00-4.99 A: 328 20.9%
5.00-5.99 A: 8 0.5%
6.00- A: 0 0.0%
All: 1571 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, 1571 upper limits, 1997 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 32 s, f = 18.4950.
Structure annealed in 39 s, f = 31.0941.
Structure annealed in 40 s, f = 20.1823.
Structure annealed in 41 s, f = 19.7024.
Structure annealed in 40 s, f = 18.9421.
Structure annealed in 40 s, f = 26.1922.
Structure annealed in 39 s, f = 14.9299.
Structure annealed in 39 s, f = 15.6843.
Structure annealed in 39 s, f = 30.0572.
Structure annealed in 40 s, f = 18.0483.
Structure annealed in 40 s, f = 23.3695.
Structure annealed in 40 s, f = 15.3504.
Structure annealed in 40 s, f = 20.8864.
Structure annealed in 40 s, f = 20.8316.
Structure annealed in 39 s, f = 14.9332.
Structure annealed in 40 s, f = 14.8322.
Structure annealed in 39 s, f = 19.1877.
Structure annealed in 39 s, f = 16.7346.
Structure annealed in 39 s, f = 36.4086.
Structure annealed in 32 s, f = 18.8484.
Structure annealed in 39 s, f = 14.3147.
Structure annealed in 39 s, f = 15.6001.
Structure annealed in 40 s, f = 24.6862.
Structure annealed in 39 s, f = 13.3075.
Structure annealed in 39 s, f = 14.5481.
Structure annealed in 40 s, f = 15.8247.
Structure annealed in 39 s, f = 22.0416.
Structure annealed in 39 s, f = 16.1916.
Structure annealed in 40 s, f = 13.8268.
Structure annealed in 40 s, f = 17.6166.
Structure annealed in 40 s, f = 23.8709.
Structure annealed in 40 s, f = 20.7663.
Structure annealed in 40 s, f = 15.1686.
Structure annealed in 40 s, f = 70.6883.
Structure annealed in 40 s, f = 31.0557.
Structure annealed in 40 s, f = 15.3211.
Structure annealed in 41 s, f = 13.1608.
Structure annealed in 41 s, f = 21.7661.
Structure annealed in 32 s, f = 21.0120.
Structure annealed in 39 s, f = 17.1157.
Structure annealed in 39 s, f = 17.3555.
Structure annealed in 39 s, f = 18.5936.
Structure annealed in 39 s, f = 28.6833.
Structure annealed in 39 s, f = 14.7559.
Structure annealed in 39 s, f = 20.3090.
Structure annealed in 39 s, f = 31.9233.
Structure annealed in 39 s, f = 15.8626.
Structure annealed in 39 s, f = 16.4746.
Structure annealed in 39 s, f = 31.2491.
Structure annealed in 39 s, f = 14.1796.
Structure annealed in 39 s, f = 16.1548.
Structure annealed in 40 s, f = 16.5954.
Structure annealed in 40 s, f = 13.4994.
Structure annealed in 40 s, f = 18.3771.
Structure annealed in 40 s, f = 41.2132.
Structure annealed in 40 s, f = 18.0024.
Structure annealed in 41 s, f = 16.6832.
Structure annealed in 32 s, f = 19.5519.
Structure annealed in 39 s, f = 27.4487.
Structure annealed in 39 s, f = 35.4072.
Structure annealed in 40 s, f = 22.7350.
Structure annealed in 39 s, f = 23.1412.
Structure annealed in 39 s, f = 31.7005.
Structure annealed in 40 s, f = 15.6498.
Structure annealed in 39 s, f = 26.8642.
Structure annealed in 39 s, f = 16.6364.
Structure annealed in 39 s, f = 19.8175.
Structure annealed in 39 s, f = 15.5351.
Structure annealed in 39 s, f = 23.7858.
Structure annealed in 40 s, f = 26.4236.
Structure annealed in 39 s, f = 15.9429.
Structure annealed in 40 s, f = 29.8090.
Structure annealed in 40 s, f = 16.5476.
Structure annealed in 40 s, f = 27.7317.
Structure annealed in 40 s, f = 16.2022.
Structure annealed in 40 s, f = 16.3208.
Structure annealed in 32 s, f = 14.7039.
Structure annealed in 39 s, f = 18.5707.
Structure annealed in 39 s, f = 18.6864.
Structure annealed in 40 s, f = 30.2807.
Structure annealed in 39 s, f = 17.1574.
Structure annealed in 39 s, f = 23.0000.
Structure annealed in 40 s, f = 35.7437.
Structure annealed in 40 s, f = 16.3746.
Structure annealed in 39 s, f = 16.9271.
Structure annealed in 39 s, f = 29.2088.
Structure annealed in 39 s, f = 18.4852.
Structure annealed in 39 s, f = 15.0178.
Structure annealed in 40 s, f = 43.4277.
Structure annealed in 40 s, f = 20.5521.
Structure annealed in 40 s, f = 17.4072.
Structure annealed in 40 s, f = 20.8534.
Structure annealed in 32 s, f = 31.2844.
Structure annealed in 40 s, f = 17.9107.
Structure annealed in 40 s, f = 17.1391.
Structure annealed in 40 s, f = 20.2179.
Structure annealed in 32 s, f = 22.3448.
Structure annealed in 39 s, f = 19.4603.
Structure annealed in 39 s, f = 24.5213.
Structure annealed in 32 s, f = 32.5509.
100 structures finished in 237 s (2 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 13.16 143 35.7 0.89 2 13.8 0.44 8 182.1 19.85
2 13.31 129 35.3 0.95 6 13.1 0.46 8 183.4 21.27
3 13.50 137 35.6 0.68 6 14.4 0.49 12 225.9 21.69
4 13.83 129 34.0 0.69 8 13.7 0.63 8 187.1 22.33
5 14.18 129 34.5 0.73 9 15.4 0.68 8 192.7 21.55
6 14.31 144 35.8 0.83 8 16.0 0.45 9 234.3 23.08
7 14.55 147 37.1 0.69 5 14.8 0.65 9 200.5 20.75
8 14.70 135 35.8 0.89 8 15.8 0.46 9 193.0 21.60
9 14.76 143 35.5 0.78 6 16.5 0.59 11 209.5 23.85
10 14.83 126 35.3 0.69 8 14.6 0.58 5 184.7 20.84
11 14.93 130 36.8 0.75 6 15.3 0.51 9 184.8 21.53
12 14.93 135 34.9 0.75 7 15.4 0.68 7 187.2 20.51
13 15.02 152 37.0 0.86 10 15.4 0.54 7 188.7 23.32
14 15.17 138 38.8 0.70 6 14.8 0.45 13 219.7 21.16
15 15.32 146 39.2 0.76 7 14.4 0.43 11 210.2 20.21
16 15.35 133 37.0 0.85 10 14.8 0.60 4 180.3 22.02
17 15.54 134 38.0 0.82 4 14.1 0.61 8 202.1 21.88
18 15.60 141 37.3 1.03 8 14.5 0.59 10 198.9 20.93
19 15.65 142 38.1 0.81 7 15.8 0.49 8 210.8 21.51
20 15.68 151 40.1 0.79 7 14.5 0.52 10 204.6 21.20
Ave 14.72 138 36.6 0.80 7 14.9 0.54 9 199.0 21.56
+/- 0.76 8 1.6 0.09 2 0.8 0.08 2 15.1 0.98
Min 13.16 126 34.0 0.68 2 13.1 0.43 4 180.3 19.85
Max 15.68 152 40.1 1.03 10 16.5 0.68 13 234.3 23.85
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, 1571 upper limits, 1997 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 : 43
with assignment : 1060
with unique assignment : 872
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 : 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 : 1921
with multiple volume contributions : 310
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 91
with assignment : 2609
with unique assignment : 2196
with multiple assignment : 413
with reference assignment : 1605
with identical reference assignment : 1329
with compatible reference assignment : 266
with incompatible reference assignment : 10
with additional reference assignment : 0
with additional assignment : 1004
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 3.0
QD1 LEU 40 2.9
QD2 LEU 40 3.9
HN LYS+ 65 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 : 164
with multiple volume contributions : 40
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 19
with assignment : 225
with unique assignment : 189
with multiple assignment : 36
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 : 193
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1310 of 4803 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.19E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3207 of 4803 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 4.75E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 286 of 4803 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 5.64E+08 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4803 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1297 of 4751 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 9.66E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
900 upper limits added, 0/1 at lower/upper bound, average 3.90 A.
- candid: write upl n15no-cycle6.upl
Distance constraint file "n15no-cycle6.upl" written, 900 upper limits, 1072 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 27 3.0%
3.00-3.99 A: 481 53.4%
4.00-4.99 A: 387 43.0%
5.00-5.99 A: 5 0.6%
6.00- A: 0 0.0%
All: 900 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3181 of 4751 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.55E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2057 upper limits added, 49/23 at lower/upper bound, average 3.53 A.
- candid: write upl c13no-cycle6.upl
Distance constraint file "c13no-cycle6.upl" written, 2057 upper limits, 2326 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 361 17.5%
3.00-3.99 A: 1300 63.2%
4.00-4.99 A: 353 17.2%
5.00-5.99 A: 43 2.1%
6.00- A: 0 0.0%
All: 2057 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 273 of 4751 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 7.12E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
176 upper limits added, 0/0 at lower/upper bound, average 4.18 A.
- candid: write upl c13noar-cycle6.upl
Distance constraint file "c13noar-cycle6.upl" written, 176 upper limits, 204 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.6%
3.00-3.99 A: 55 31.2%
4.00-4.99 A: 119 67.6%
5.00-5.99 A: 1 0.6%
6.00- A: 0 0.0%
All: 176 100.0%
- candid: distance delete
204 distance constraints deleted.
- candid: read upl n15no-cycle6.upl append
Distance constraint file "n15no-cycle6.upl" read, 900 upper limits, 1072 assignments.
- candid: read upl c13no-cycle6.upl append
Distance constraint file "c13no-cycle6.upl" read, 2057 upper limits, 2326 assignments.
- candid: distance unique
923 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle6.upl append
Distance constraint file "c13noar-cycle6.upl" read, 176 upper limits, 204 assignments.
- candid: distance unique
61 duplicate distance constraints deleted.
- candid: distance multiple
682 distance constraints deleted.
- candid: write upl cycle6.upl
Distance constraint file "cycle6.upl" written, 1467 upper limits, 1779 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 119 8.1%
3.00-3.99 A: 815 55.6%
4.00-4.99 A: 515 35.1%
5.00-5.99 A: 18 1.2%
6.00- A: 0 0.0%
All: 1467 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, 1467 upper limits, 1779 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 31 s, f = 7.57423.
Structure annealed in 38 s, f = 15.0152.
Structure annealed in 38 s, f = 15.5138.
Structure annealed in 39 s, f = 8.32438.
Structure annealed in 39 s, f = 7.80292.
Structure annealed in 38 s, f = 8.22136.
Structure annealed in 38 s, f = 7.46831.
Structure annealed in 37 s, f = 8.09333.
Structure annealed in 38 s, f = 14.8293.
Structure annealed in 39 s, f = 17.7388.
Structure annealed in 38 s, f = 7.09834.
Structure annealed in 38 s, f = 11.1365.
Structure annealed in 38 s, f = 9.38384.
Structure annealed in 38 s, f = 5.87143.
Structure annealed in 37 s, f = 8.06715.
Structure annealed in 38 s, f = 9.04382.
Structure annealed in 38 s, f = 7.83830.
Structure annealed in 37 s, f = 6.74158.
Structure annealed in 37 s, f = 9.53207.
Structure annealed in 31 s, f = 11.8154.
Structure annealed in 37 s, f = 10.7457.
Structure annealed in 37 s, f = 8.86274.
Structure annealed in 38 s, f = 6.27700.
Structure annealed in 38 s, f = 7.70592.
Structure annealed in 38 s, f = 57.4597.
Structure annealed in 38 s, f = 30.0027.
Structure annealed in 38 s, f = 9.92698.
Structure annealed in 38 s, f = 25.6423.
Structure annealed in 38 s, f = 13.6431.
Structure annealed in 38 s, f = 9.34354.
Structure annealed in 38 s, f = 8.43998.
Structure annealed in 37 s, f = 8.51412.
Structure annealed in 37 s, f = 6.17072.
Structure annealed in 38 s, f = 8.52272.
Structure annealed in 38 s, f = 8.80024.
Structure annealed in 39 s, f = 7.69521.
Structure annealed in 39 s, f = 8.01413.
Structure annealed in 39 s, f = 8.23503.
Structure annealed in 31 s, f = 7.92928.
Structure annealed in 37 s, f = 7.94118.
Structure annealed in 37 s, f = 7.71712.
Structure annealed in 37 s, f = 7.11710.
Structure annealed in 38 s, f = 7.15557.
Structure annealed in 38 s, f = 7.26810.
Structure annealed in 37 s, f = 16.8491.
Structure annealed in 37 s, f = 7.77859.
Structure annealed in 38 s, f = 8.08904.
Structure annealed in 38 s, f = 7.53592.
Structure annealed in 38 s, f = 5.98323.
Structure annealed in 38 s, f = 9.23483.
Structure annealed in 38 s, f = 9.54018.
Structure annealed in 38 s, f = 8.33716.
Structure annealed in 37 s, f = 7.64495.
Structure annealed in 39 s, f = 6.31390.
Structure annealed in 39 s, f = 9.57476.
Structure annealed in 39 s, f = 20.6905.
Structure annealed in 38 s, f = 6.25679.
Structure annealed in 31 s, f = 7.27322.
Structure annealed in 37 s, f = 9.93309.
Structure annealed in 37 s, f = 7.96643.
Structure annealed in 38 s, f = 14.8265.
Structure annealed in 38 s, f = 9.30069.
Structure annealed in 38 s, f = 9.03657.
Structure annealed in 38 s, f = 8.41870.
Structure annealed in 38 s, f = 7.12262.
Structure annealed in 38 s, f = 11.0296.
Structure annealed in 38 s, f = 40.2575.
Structure annealed in 37 s, f = 7.73678.
Structure annealed in 38 s, f = 21.7232.
Structure annealed in 38 s, f = 8.91998.
Structure annealed in 38 s, f = 8.42031.
Structure annealed in 39 s, f = 6.92179.
Structure annealed in 38 s, f = 7.37558.
Structure annealed in 39 s, f = 9.48899.
Structure annealed in 39 s, f = 23.5939.
Structure annealed in 39 s, f = 9.37898.
Structure annealed in 31 s, f = 21.2466.
Structure annealed in 38 s, f = 11.7973.
Structure annealed in 37 s, f = 7.35662.
Structure annealed in 38 s, f = 6.50409.
Structure annealed in 38 s, f = 9.34521.
Structure annealed in 38 s, f = 16.6052.
Structure annealed in 38 s, f = 20.8400.
Structure annealed in 38 s, f = 17.7821.
Structure annealed in 38 s, f = 8.28838.
Structure annealed in 37 s, f = 11.5492.
Structure annealed in 37 s, f = 9.27569.
Structure annealed in 38 s, f = 5.92238.
Structure annealed in 37 s, f = 9.78925.
Structure annealed in 38 s, f = 10.2339.
Structure annealed in 38 s, f = 6.81325.
Structure annealed in 31 s, f = 8.61842.
Structure annealed in 38 s, f = 9.71226.
Structure annealed in 39 s, f = 12.9857.
Structure annealed in 38 s, f = 7.53053.
Structure annealed in 39 s, f = 8.60437.
Structure annealed in 31 s, f = 8.83137.
Structure annealed in 30 s, f = 8.23646.
Structure annealed in 30 s, f = 7.87344.
Structure annealed in 30 s, f = 8.10521.
100 structures finished in 219 s (2 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 5.87 43 13.7 0.70 4 7.2 0.49 5 124.3 16.96
2 5.92 42 13.4 0.64 4 8.2 0.52 3 119.0 17.01
3 5.98 60 15.9 0.66 3 7.7 0.52 4 131.7 15.38
4 6.17 38 13.7 0.75 2 7.6 0.52 5 127.3 18.65
5 6.26 45 14.8 0.68 2 7.8 0.54 4 112.7 19.25
6 6.28 48 14.6 0.72 2 8.6 0.56 3 132.9 16.32
7 6.31 49 15.6 0.67 2 7.0 0.54 3 105.5 16.31
8 6.50 46 15.0 0.68 4 9.1 0.55 6 119.6 14.62
9 6.74 59 16.7 0.66 7 9.4 0.52 3 112.0 15.06
10 6.81 50 16.0 0.77 4 8.8 0.51 4 122.7 16.42
11 6.92 56 16.3 0.81 2 8.0 0.46 3 139.8 17.73
12 7.10 56 17.3 0.64 5 8.2 0.48 6 137.0 18.22
13 7.12 51 16.1 0.64 3 8.4 0.52 6 140.7 16.43
14 7.12 51 16.3 0.63 5 8.9 0.51 4 127.1 17.22
15 7.16 56 15.8 0.76 5 10.0 0.58 3 137.8 16.20
16 7.27 60 16.5 0.68 6 9.9 0.54 4 136.5 15.51
17 7.27 55 16.8 0.70 4 9.5 0.56 5 135.6 18.46
18 7.36 56 16.0 0.63 5 9.0 0.52 3 120.1 17.74
19 7.38 58 17.1 0.76 7 8.7 0.41 5 151.8 21.19
20 7.47 58 17.5 0.72 7 9.4 0.49 5 121.9 16.52
Ave 6.75 52 15.7 0.69 4 8.6 0.52 4 127.8 17.06
+/- 0.52 6 1.2 0.05 2 0.8 0.04 1 11.2 1.53
Min 5.87 38 13.4 0.63 2 7.0 0.41 3 105.5 14.62
Max 7.47 60 17.5 0.81 7 10.0 0.58 6 151.8 21.19
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, 1467 upper limits, 1779 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 : 967
with multiple volume contributions : 0
eliminated by violation filter : 5
Peaks:
selected : 1103
without assignment : 55
with assignment : 1048
with unique assignment : 1048
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 : 919
Atoms with eliminated volume contribution > 2.5:
HN LYS+ 99 2.8
HN LYS+ 102 2.6
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 : 2221
with multiple volume contributions : 0
eliminated by violation filter : 10
Peaks:
selected : 2700
without assignment : 101
with assignment : 2599
with unique assignment : 2599
with multiple assignment : 0
with reference assignment : 1605
with identical reference assignment : 1576
with compatible reference assignment : 0
with incompatible reference assignment : 29
with additional reference assignment : 0
with additional assignment : 994
Atoms with eliminated volume contribution > 2.5:
HA HIS 22 2.6
QD2 LEU 40 3.5
QG2 VAL 41 3.0
HN LYS+ 65 3.0
QD1 ILE 89 2.6
QG2 VAL 107 2.5
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 : 21
with assignment : 223
with unique assignment : 223
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 : 191
Atoms with eliminated volume contribution > 2.5:
QD PHE 97 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 1.48E+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 5.05E+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 1.38E+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, 1011 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 1.04E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
882 upper limits added, 0/2 at lower/upper bound, average 3.95 A.
- candid: write upl n15no-cycle7.upl
Distance constraint file "n15no-cycle7.upl" written, 882 upper limits, 882 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 20 2.3%
3.00-3.99 A: 457 51.8%
4.00-4.99 A: 394 44.7%
5.00-5.99 A: 11 1.2%
6.00- A: 0 0.0%
All: 882 100.0%
- 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, 2503 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 3.81E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2038 upper limits added, 40/24 at lower/upper bound, average 3.57 A.
- candid: write upl c13no-cycle7.upl
Distance constraint file "c13no-cycle7.upl" written, 2038 upper limits, 2038 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 331 16.2%
3.00-3.99 A: 1256 61.6%
4.00-4.99 A: 404 19.8%
5.00-5.99 A: 47 2.3%
6.00- A: 0 0.0%
All: 2038 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, 206 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 7.36E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
174 upper limits added, 0/0 at lower/upper bound, average 4.20 A.
- candid: write upl c13noar-cycle7.upl
Distance constraint file "c13noar-cycle7.upl" written, 174 upper limits, 174 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.6%
3.00-3.99 A: 51 29.3%
4.00-4.99 A: 121 69.5%
5.00-5.99 A: 1 0.6%
6.00- A: 0 0.0%
All: 174 100.0%
- candid: distance delete
174 distance constraints deleted.
- candid: read upl n15no-cycle7.upl append
Distance constraint file "n15no-cycle7.upl" read, 882 upper limits, 882 assignments.
- candid: read upl c13no-cycle7.upl append
Distance constraint file "c13no-cycle7.upl" read, 2038 upper limits, 2038 assignments.
- candid: distance unique
1066 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle7.upl append
Distance constraint file "c13noar-cycle7.upl" read, 174 upper limits, 174 assignments.
- candid: distance unique
73 duplicate distance constraints deleted.
- candid: distance multiple
621 distance constraints deleted.
- candid: write upl cycle7.upl
Distance constraint file "cycle7.upl" written, 1334 upper limits, 1334 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 97 7.3%
3.00-3.99 A: 726 54.4%
4.00-4.99 A: 490 36.7%
5.00-5.99 A: 21 1.6%
6.00- A: 0 0.0%
All: 1334 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, 1334 upper limits, 1334 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 29 s, f = 5.84234.
Structure annealed in 35 s, f = 11.0807.
Structure annealed in 36 s, f = 21.6213.
Structure annealed in 36 s, f = 6.14593.
Structure annealed in 36 s, f = 9.78505.
Structure annealed in 36 s, f = 17.1391.
Structure annealed in 35 s, f = 14.7620.
Structure annealed in 35 s, f = 8.14871.
Structure annealed in 35 s, f = 24.0842.
Structure annealed in 36 s, f = 7.66968.
Structure annealed in 36 s, f = 6.20260.
Structure annealed in 35 s, f = 7.70083.
Structure annealed in 36 s, f = 7.58726.
Structure annealed in 36 s, f = 17.8571.
Structure annealed in 36 s, f = 20.6772.
Structure annealed in 36 s, f = 7.68685.
Structure annealed in 36 s, f = 15.7997.
Structure annealed in 37 s, f = 265.303.
Structure annealed in 35 s, f = 8.60709.
Structure annealed in 29 s, f = 6.38771.
Structure annealed in 35 s, f = 8.83640.
Structure annealed in 35 s, f = 8.04545.
Structure annealed in 35 s, f = 6.92486.
Structure annealed in 35 s, f = 15.1755.
Structure annealed in 35 s, f = 13.0232.
Structure annealed in 36 s, f = 11.9491.
Structure annealed in 36 s, f = 20.5829.
Structure annealed in 35 s, f = 7.07286.
Structure annealed in 35 s, f = 11.1072.
Structure annealed in 36 s, f = 20.0098.
Structure annealed in 36 s, f = 12.6934.
Structure annealed in 36 s, f = 17.9531.
Structure annealed in 36 s, f = 7.23468.
Structure annealed in 35 s, f = 5.99713.
Structure annealed in 36 s, f = 7.41983.
Structure annealed in 36 s, f = 5.78664.
Structure annealed in 37 s, f = 7.41640.
Structure annealed in 35 s, f = 7.64986.
Structure annealed in 29 s, f = 7.94816.
Structure annealed in 35 s, f = 7.75202.
Structure annealed in 35 s, f = 7.01477.
Structure annealed in 35 s, f = 7.71619.
Structure annealed in 35 s, f = 6.93000.
Structure annealed in 36 s, f = 12.1492.
Structure annealed in 35 s, f = 10.1838.
Structure annealed in 35 s, f = 7.14255.
Structure annealed in 35 s, f = 20.8319.
Structure annealed in 36 s, f = 7.43183.
Structure annealed in 36 s, f = 4.73415.
Structure annealed in 35 s, f = 5.87257.
Structure annealed in 36 s, f = 59.2309.
Structure annealed in 36 s, f = 14.6155.
Structure annealed in 37 s, f = 16.3008.
Structure annealed in 35 s, f = 5.17298.
Structure annealed in 36 s, f = 7.18989.
Structure annealed in 37 s, f = 7.55316.
Structure annealed in 37 s, f = 7.90298.
Structure annealed in 29 s, f = 21.9986.
Structure annealed in 35 s, f = 5.54779.
Structure annealed in 35 s, f = 7.05610.
Structure annealed in 35 s, f = 8.71275.
Structure annealed in 35 s, f = 23.6486.
Structure annealed in 35 s, f = 6.15662.
Structure annealed in 35 s, f = 6.77215.
Structure annealed in 35 s, f = 8.50906.
Structure annealed in 35 s, f = 7.21046.
Structure annealed in 35 s, f = 5.76045.
Structure annealed in 35 s, f = 11.7694.
Structure annealed in 36 s, f = 8.17966.
Structure annealed in 36 s, f = 7.25299.
Structure annealed in 35 s, f = 8.02544.
Structure annealed in 35 s, f = 6.60484.
Structure annealed in 37 s, f = 18.2462.
Structure annealed in 37 s, f = 8.83599.
Structure annealed in 37 s, f = 11.1637.
Structure annealed in 37 s, f = 6.31269.
Structure annealed in 29 s, f = 22.3125.
Structure annealed in 35 s, f = 8.77939.
Structure annealed in 35 s, f = 8.27434.
Structure annealed in 36 s, f = 8.59055.
Structure annealed in 35 s, f = 15.7346.
Structure annealed in 36 s, f = 7.18816.
Structure annealed in 36 s, f = 5.82080.
Structure annealed in 35 s, f = 6.12309.
Structure annealed in 36 s, f = 10.3728.
Structure annealed in 35 s, f = 11.0901.
Structure annealed in 36 s, f = 5.88230.
Structure annealed in 35 s, f = 10.6645.
Structure annealed in 36 s, f = 27.5977.
Structure annealed in 36 s, f = 12.2268.
Structure annealed in 36 s, f = 6.75926.
Structure annealed in 29 s, f = 9.19596.
Structure annealed in 36 s, f = 8.49545.
Structure annealed in 36 s, f = 22.3170.
Structure annealed in 36 s, f = 8.71592.
Structure annealed in 37 s, f = 6.89941.
Structure annealed in 29 s, f = 7.50320.
Structure annealed in 29 s, f = 20.1457.
Structure annealed in 35 s, f = 5.93221.
Structure annealed in 36 s, f = 19.9227.
100 structures finished in 214 s (2 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 4.73 53 14.3 0.49 3 6.6 0.36 4 124.2 16.02
2 5.17 54 15.1 0.54 3 7.4 0.35 3 130.4 16.58
3 5.55 50 15.0 0.51 3 7.4 0.36 3 126.6 16.20
4 5.76 69 16.6 0.53 4 9.4 0.37 5 152.3 15.75
5 5.79 58 16.2 0.54 2 7.3 0.39 4 149.8 17.40
6 5.82 60 16.3 0.57 3 7.4 0.34 4 114.7 16.80
7 5.84 59 16.4 0.53 6 8.6 0.35 4 123.8 19.57
8 5.87 57 16.5 0.55 4 7.2 0.38 5 132.9 17.24
9 5.88 58 17.1 0.50 3 8.0 0.34 3 104.7 14.83
10 5.93 63 16.8 0.51 3 8.5 0.36 4 131.8 18.91
11 6.00 58 15.9 0.80 3 8.1 0.37 4 127.5 16.40
12 6.12 64 17.6 0.63 3 8.1 0.38 5 149.5 16.30
13 6.15 61 16.0 0.69 9 8.1 0.40 4 124.0 17.04
14 6.16 57 16.7 0.58 3 7.4 0.37 5 152.8 15.31
15 6.20 59 17.2 0.65 1 7.0 0.40 4 116.2 15.60
16 6.31 53 15.9 0.54 6 7.9 0.39 3 145.6 18.62
17 6.39 62 17.9 0.49 4 7.9 0.37 4 156.9 17.38
18 6.60 66 17.9 0.52 5 8.5 0.34 5 139.5 19.59
19 6.76 65 18.3 0.52 5 8.5 0.35 4 141.2 22.27
20 6.77 61 17.6 0.63 5 8.0 0.40 3 131.5 20.83
Ave 5.99 59 16.6 0.57 4 7.9 0.37 4 133.8 17.43
+/- 0.48 5 1.0 0.08 2 0.6 0.02 1 13.9 1.90
Min 4.73 50 14.3 0.49 1 6.6 0.34 3 104.7 14.83
Max 6.77 69 18.3 0.80 9 9.4 0.40 5 156.9 22.27
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 19:47:44