09-Aug-2004 22:48:06
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_edit,c13noar prot=at3g51030_unfold calculation
=ANNEAL
======================= Check ========================
- candid: peakcheck peaks=n15no,c13no_edit,c13noar prot=at3g51030_unfold
------------------------------------------------------------
Peak list : n15no
Proton list: at3g51030_unfold
- peakcheck: read prot at3g51030_unfold unknown=warn
Chemical shift list "at3g51030_unfold.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
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
CA ALA 57 57.398 47.150 57.300
QE PHE 60 7.630 5.560 7.510
HA ALA 64 2.841 2.940 6.160
HN VAL 83 6.591 6.680 10.150
HD1 TRP 87 7.750 5.930 7.430
HZ2 TRP 87 7.614 6.290 7.570
CA ILE 119 66.884 55.200 66.600
14 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_edit
Proton list: at3g51030_unfold
- peakcheck: read prot at3g51030_unfold unknown=warn
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- peakcheck: read peaks c13no_edit
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
CG2 ILE 19 16.636 58.046 41.410 10
CB THR 23 72.924 52.219 41.410 2
2 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
2334 3 41.410 CG2 ILE 19
2335 3 41.410 CG2 ILE 19
2336 3 41.410 CG2 ILE 19
2337 3 41.410 CG2 ILE 19
2338 3 41.410 CG2 ILE 19
2339 3 41.410 CG2 ILE 19
2340 3 41.410 CG2 ILE 19
2343 3 41.410 CG2 ILE 19
2344 3 41.410 CG2 ILE 19
2379 3 -41.410 CB THR 23
10 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: at3g51030_unfold
- peakcheck: read prot at3g51030_unfold unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no_edit.peaks append
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.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, 2407 of 7964 assignments selected.
- candid:standard: atom calibrate * peaklist=1 dref=4.0
Calibration constant 9.69E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
844 upper limits added, 0/1 at lower/upper bound, average 3.89 A.
- candid: write upl n15no-cycle1.upl
Distance constraint file "n15no-cycle1.upl" written, 844 upper limits, 2132 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 27 3.2%
3.00-3.99 A: 454 53.8%
4.00-4.99 A: 359 42.5%
5.00-5.99 A: 4 0.5%
6.00- A: 0 0.0%
All: 844 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 4985 of 7964 assignments selected.
- candid:standard: atom calibrate * peaklist=2 dref=4.0
Calibration constant 5.13E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
2065 upper limits added, 38/32 at lower/upper bound, average 3.74 A.
- candid: write upl c13no_edit-cycle1.upl
Distance constraint file "c13no_edit-cycle1.upl" written, 2065 upper limits, 4212 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 240 11.6%
3.00-3.99 A: 1132 54.8%
4.00-4.99 A: 625 30.3%
5.00-5.99 A: 67 3.2%
6.00- A: 0 0.0%
All: 2065 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 572 of 7964 assignments selected.
- candid:standard: atom calibrate * peaklist=3 dref=4.0
Calibration constant 2.66E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
185 upper limits added, 1/0 at lower/upper bound, average 3.57 A.
- candid: write upl c13noar-cycle1.upl
Distance constraint file "c13noar-cycle1.upl" written, 185 upper limits, 513 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 14 7.6%
3.00-3.99 A: 157 84.9%
4.00-4.99 A: 14 7.6%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 185 100.0%
- candid: distance delete
513 distance constraints deleted.
- candid: read upl n15no-cycle1.upl append
Distance constraint file "n15no-cycle1.upl" read, 844 upper limits, 2132 assignments.
- candid: read upl c13no_edit-cycle1.upl append
Distance constraint file "c13no_edit-cycle1.upl" read, 2065 upper limits, 4212 assignments.
- candid: distance unique
305 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle1.upl append
Distance constraint file "c13noar-cycle1.upl" read, 185 upper limits, 513 assignments.
- candid: distance unique
9 duplicate distance constraints deleted.
- candid: distance select "*, * levels=4.. multiple=ifall"
405 of 2780 distance constraints, 1138 of 6472 assignments selected.
- candid: distance combine support=0.0..10000.0 combination=advanced
405 constraints: 1 unchanged, 404 combined, 0 deleted.
- candid: distance select "*, *"
2780 of 2780 distance constraints, 7723 of 7723 assignments selected.
- candid: distance multiple
967 distance constraints deleted.
- candid: write upl cycle1.upl
Distance constraint file "cycle1.upl" written, 1813 upper limits, 5932 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 106 5.8%
3.00-3.99 A: 1214 67.0%
4.00-4.99 A: 465 25.6%
5.00-5.99 A: 28 1.5%
6.00- A: 0 0.0%
All: 1813 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, 1813 upper limits, 5932 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 23982).
Structure annealed in 61 s, f = 241.433.
Structure annealed in 61 s, f = 389.941.
Structure annealed in 63 s, f = 358.608.
Structure annealed in 62 s, f = 388.219.
Structure annealed in 62 s, f = 333.826.
Structure annealed in 61 s, f = 252.355.
Structure annealed in 62 s, f = 459.102.
Structure annealed in 62 s, f = 321.721.
Structure annealed in 63 s, f = 423.408.
Structure annealed in 62 s, f = 397.572.
Structure annealed in 62 s, f = 410.282.
Structure annealed in 63 s, f = 355.207.
Structure annealed in 61 s, f = 314.680.
Structure annealed in 61 s, f = 283.067.
Structure annealed in 61 s, f = 343.647.
Structure annealed in 62 s, f = 440.728.
Structure annealed in 63 s, f = 391.490.
Structure annealed in 63 s, f = 334.165.
Structure annealed in 62 s, f = 373.651.
Structure annealed in 62 s, f = 475.369.
Structure annealed in 61 s, f = 295.358.
Structure annealed in 62 s, f = 383.695.
Structure annealed in 62 s, f = 321.499.
Structure annealed in 64 s, f = 360.439.
Structure annealed in 62 s, f = 557.125.
Structure annealed in 61 s, f = 307.933.
Structure annealed in 62 s, f = 437.060.
Structure annealed in 62 s, f = 295.935.
Structure annealed in 62 s, f = 335.502.
Structure annealed in 63 s, f = 387.330.
Structure annealed in 61 s, f = 297.525.
Structure annealed in 61 s, f = 325.866.
Structure annealed in 60 s, f = 228.150.
Structure annealed in 62 s, f = 337.480.
Structure annealed in 62 s, f = 365.509.
Structure annealed in 62 s, f = 359.964.
Structure annealed in 62 s, f = 361.356.
Structure annealed in 61 s, f = 268.566.
Structure annealed in 61 s, f = 320.413.
Structure annealed in 63 s, f = 439.722.
Structure annealed in 62 s, f = 471.927.
Structure annealed in 63 s, f = 399.361.
Structure annealed in 61 s, f = 343.738.
Structure annealed in 62 s, f = 374.717.
Structure annealed in 62 s, f = 378.548.
Structure annealed in 62 s, f = 345.744.
Structure annealed in 62 s, f = 383.615.
Structure annealed in 62 s, f = 456.598.
Structure annealed in 61 s, f = 366.342.
Structure annealed in 61 s, f = 280.174.
Structure annealed in 61 s, f = 313.728.
Structure annealed in 62 s, f = 413.218.
Structure annealed in 63 s, f = 347.118.
Structure annealed in 63 s, f = 286.765.
Structure annealed in 61 s, f = 378.430.
Structure annealed in 62 s, f = 296.972.
Structure annealed in 62 s, f = 400.079.
Structure annealed in 62 s, f = 318.273.
Structure annealed in 63 s, f = 399.682.
Structure annealed in 63 s, f = 373.282.
Structure annealed in 65 s, f = 342.723.
Structure annealed in 62 s, f = 393.112.
Structure annealed in 61 s, f = 307.474.
Structure annealed in 62 s, f = 336.029.
Structure annealed in 68 s, f = 299.736.
Structure annealed in 62 s, f = 320.137.
Structure annealed in 62 s, f = 382.504.
Structure annealed in 62 s, f = 404.073.
Structure annealed in 75 s, f = 546.731.
Structure annealed in 62 s, f = 389.551.
Structure annealed in 62 s, f = 332.959.
Structure annealed in 77 s, f = 305.722.
Structure annealed in 62 s, f = 396.411.
Structure annealed in 61 s, f = 336.719.
Structure annealed in 62 s, f = 378.030.
Structure annealed in 62 s, f = 362.718.
Structure annealed in 78 s, f = 355.195.
Structure annealed in 80 s, f = 322.674.
Structure annealed in 60 s, f = 292.722.
Structure annealed in 62 s, f = 377.526.
Structure annealed in 62 s, f = 345.734.
Structure annealed in 62 s, f = 271.473.
Structure annealed in 80 s, f = 342.353.
Structure annealed in 82 s, f = 387.254.
Structure annealed in 61 s, f = 305.327.
Structure annealed in 62 s, f = 349.238.
Structure annealed in 63 s, f = 324.158.
Structure annealed in 63 s, f = 412.954.
Structure annealed in 80 s, f = 220.520.
Structure annealed in 62 s, f = 369.889.
Structure annealed in 62 s, f = 339.486.
Structure annealed in 63 s, f = 459.628.
Structure annealed in 83 s, f = 366.070.
Structure annealed in 62 s, f = 318.160.
Structure annealed in 61 s, f = 413.195.
Structure annealed in 61 s, f = 400.079.
Structure annealed in 81 s, f = 421.070.
Structure annealed in 62 s, f = 341.246.
Structure annealed in 61 s, f = 321.713.
Structure annealed in 78 s, f = 253.346.
100 structures finished in 1094 s (10 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
1 220.52 12 169.8 2.79 128 83.4 0.72 72 1083.6 48.89
2 228.15 14 176.6 2.75 140 84.9 0.73 67 1039.3 39.53
3 241.43 13 177.7 2.56 138 90.2 0.74 60 1193.1 56.04
4 252.35 15 178.6 2.93 135 91.3 0.70 62 1217.5 66.79
5 253.35 15 177.9 2.64 152 100.5 1.16 62 1111.3 98.68
6 268.57 17 180.6 3.01 177 112.3 0.97 76 1296.4 43.17
7 271.47 16 189.3 2.80 149 95.8 0.84 75 1195.8 82.87
8 280.17 19 191.8 2.86 161 98.7 0.93 87 1406.9 77.07
9 283.07 19 186.3 3.44 161 101.5 0.71 69 1334.1 80.86
10 286.76 22 196.9 2.61 202 115.4 0.77 78 1355.0 58.21
11 292.68 18 184.7 3.34 160 106.6 0.81 86 1522.7 81.36
12 295.36 18 195.6 3.52 196 120.7 0.88 82 1321.9 42.23
13 295.93 18 190.7 2.72 186 113.2 0.83 83 1585.0 71.59
14 296.97 15 209.4 2.71 199 118.6 0.91 78 1296.9 59.28
15 297.53 17 199.2 2.58 217 123.5 0.76 76 1326.9 70.75
16 299.74 15 186.4 2.44 184 109.3 0.75 81 1787.8 73.64
17 305.33 19 188.4 3.11 205 122.7 1.19 67 1272.5 66.47
18 305.72 18 205.5 2.93 196 112.0 0.79 82 1448.8 65.69
19 307.47 18 200.5 3.17 187 110.6 0.89 81 1537.4 56.35
20 307.93 18 199.2 2.43 209 121.7 1.19 71 1353.5 70.31
Ave 279.53 17 189.3 2.87 174 106.6 0.86 75 1334.3 65.49
+/- 26.38 2 10.3 0.31 27 12.4 0.15 8 176.6 14.89
Min 220.52 12 169.8 2.43 128 83.4 0.70 60 1039.3 39.53
Max 307.93 22 209.4 3.52 217 123.5 1.19 87 1787.8 98.68
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, 1813 upper limits, 5932 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no_edit.peaks append
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.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 : 9
with one assignment possibility : 92
with multiple assignment possibilities : 873
with given assignment possibilities : 0
with unique volume contribution : 440
with multiple volume contributions : 525
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 115
with assignment : 988
with unique assignment : 544
with multiple assignment : 444
with reference assignment : 129
with identical reference assignment : 114
with compatible reference assignment : 15
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 859
Atoms with eliminated volume contribution > 2.5:
HN GLU- 29 2.8
HN ALA 34 2.6
HN ASP- 44 4.0
HA PHE 45 3.9
HN ALA 61 3.0
HN ASP- 62 3.8
HN LYS+ 74 4.0
HN LEU 80 3.4
HN LYS+ 102 4.9
Peaks:
selected : 2700
with diagonal assignment : 460
without assignment possibility : 33
with one assignment possibility : 225
with multiple assignment possibilities : 1982
with given assignment possibilities : 0
with unique volume contribution : 1308
with multiple volume contributions : 899
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 161
with assignment : 2539
with unique assignment : 1639
with multiple assignment : 900
with reference assignment : 1605
with identical reference assignment : 1149
with compatible reference assignment : 453
with incompatible reference assignment : 3
with additional reference assignment : 0
with additional assignment : 934
Atoms with eliminated volume contribution > 2.5:
HA ALA 20 3.0
HA HIS 22 3.0
HA ASN 28 2.9
QD2 LEU 40 4.4
QG2 VAL 41 3.0
QG1 ILE 56 2.6
HA ALA 61 3.0
HG LEU 67 3.0
HA THR 77 3.0
QB ALA 84 4.8
QG2 ILE 89 3.2
QG2 VAL 107 3.8
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 9
with one assignment possibility : 34
with multiple assignment possibilities : 169
with given assignment possibilities : 0
with unique volume contribution : 79
with multiple volume contributions : 124
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 37
with assignment : 207
with unique assignment : 105
with multiple assignment : 102
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 : 175
Atoms with eliminated volume contribution > 2.5:
HD1 TRP 87 3.0
QE PHE 95 4.0
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1899 of 6529 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.23E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 4180 of 6529 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 4.26E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 450 of 6529 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.85E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 6529 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1725 of 6102 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.07E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
832 upper limits added, 0/1 at lower/upper bound, average 3.95 A.
- candid: write upl n15no-cycle2.upl
Distance constraint file "n15no-cycle2.upl" written, 832 upper limits, 1438 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 19 2.3%
3.00-3.99 A: 429 51.6%
4.00-4.99 A: 373 44.8%
5.00-5.99 A: 11 1.3%
6.00- A: 0 0.0%
All: 832 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3915 of 6102 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.41E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
1999 upper limits added, 63/22 at lower/upper bound, average 3.50 A.
- candid: write upl c13no_edit-cycle2.upl
Distance constraint file "c13no_edit-cycle2.upl" written, 1999 upper limits, 3076 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 391 19.6%
3.00-3.99 A: 1257 62.9%
4.00-4.99 A: 311 15.6%
5.00-5.99 A: 40 2.0%
6.00- A: 0 0.0%
All: 1999 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 462 of 6102 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.86E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
176 upper limits added, 0/18 at lower/upper bound, average 4.90 A.
- candid: write upl c13noar-cycle2.upl
Distance constraint file "c13noar-cycle2.upl" written, 176 upper limits, 394 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 6 3.4%
4.00-4.99 A: 89 50.6%
5.00-5.99 A: 81 46.0%
6.00- A: 0 0.0%
All: 176 100.0%
- candid: distance delete
394 distance constraints deleted.
- candid: read upl n15no-cycle2.upl append
Distance constraint file "n15no-cycle2.upl" read, 832 upper limits, 1438 assignments.
- candid: read upl c13no_edit-cycle2.upl append
Distance constraint file "c13no_edit-cycle2.upl" read, 1999 upper limits, 3076 assignments.
- candid: distance unique
577 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle2.upl append
Distance constraint file "c13noar-cycle2.upl" read, 176 upper limits, 394 assignments.
- candid: distance unique
28 duplicate distance constraints deleted.
- candid: distance select "*, * levels=4.. multiple=ifall"
295 of 2402 distance constraints, 776 of 4243 assignments selected.
- candid: distance combine support=0.0..10000.0 combination=advanced equal
295 constraints: 3 unchanged, 292 combined, 0 deleted.
- candid: distance select "*, *"
2402 of 2402 distance constraints, 5011 of 5011 assignments selected.
- candid: distance multiple
738 distance constraints deleted.
- candid: write upl cycle2.upl
Distance constraint file "cycle2.upl" written, 1664 upper limits, 3981 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 158 9.5%
3.00-3.99 A: 1028 61.8%
4.00-4.99 A: 423 25.4%
5.00-5.99 A: 55 3.3%
6.00- A: 0 0.0%
All: 1664 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, 1664 upper limits, 3981 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 23982).
Structure annealed in 50 s, f = 252.527.
Structure annealed in 49 s, f = 106.691.
Structure annealed in 52 s, f = 238.156.
Structure annealed in 51 s, f = 200.150.
Structure annealed in 50 s, f = 187.013.
Structure annealed in 50 s, f = 190.836.
Structure annealed in 50 s, f = 216.869.
Structure annealed in 50 s, f = 238.659.
Structure annealed in 51 s, f = 246.589.
Structure annealed in 50 s, f = 211.607.
Structure annealed in 50 s, f = 265.621.
Structure annealed in 51 s, f = 213.906.
Structure annealed in 49 s, f = 115.046.
Structure annealed in 49 s, f = 106.083.
Structure annealed in 54 s, f = 187.658.
Structure annealed in 51 s, f = 239.951.
Structure annealed in 54 s, f = 220.252.
Structure annealed in 51 s, f = 213.227.
Structure annealed in 50 s, f = 233.089.
Structure annealed in 50 s, f = 203.555.
Structure annealed in 51 s, f = 232.508.
Structure annealed in 51 s, f = 120.729.
Structure annealed in 61 s, f = 176.409.
Structure annealed in 62 s, f = 219.268.
Structure annealed in 50 s, f = 268.794.
Structure annealed in 49 s, f = 144.867.
Structure annealed in 51 s, f = 184.892.
Structure annealed in 51 s, f = 246.672.
Structure annealed in 65 s, f = 229.635.
Structure annealed in 66 s, f = 188.396.
Structure annealed in 50 s, f = 186.540.
Structure annealed in 49 s, f = 115.888.
Structure annealed in 52 s, f = 283.988.
Structure annealed in 52 s, f = 272.175.
Structure annealed in 65 s, f = 105.865.
Structure annealed in 66 s, f = 110.548.
Structure annealed in 50 s, f = 150.692.
Structure annealed in 50 s, f = 237.748.
Structure annealed in 51 s, f = 275.743.
Structure annealed in 51 s, f = 294.327.
Structure annealed in 66 s, f = 117.501.
Structure annealed in 50 s, f = 225.787.
Structure annealed in 50 s, f = 186.155.
Structure annealed in 68 s, f = 250.077.
Structure annealed in 51 s, f = 212.838.
Structure annealed in 52 s, f = 298.827.
Structure annealed in 49 s, f = 147.152.
Structure annealed in 50 s, f = 134.745.
Structure annealed in 51 s, f = 206.767.
Structure annealed in 51 s, f = 230.869.
Structure annealed in 67 s, f = 177.949.
Structure annealed in 68 s, f = 210.685.
Structure annealed in 50 s, f = 173.117.
Structure annealed in 50 s, f = 144.173.
Structure annealed in 51 s, f = 279.916.
Structure annealed in 51 s, f = 124.996.
Structure annealed in 67 s, f = 199.474.
Structure annealed in 68 s, f = 126.391.
Structure annealed in 50 s, f = 258.420.
Structure annealed in 50 s, f = 234.095.
Structure annealed in 50 s, f = 150.471.
Structure annealed in 52 s, f = 251.205.
Structure annealed in 68 s, f = 236.030.
Structure annealed in 50 s, f = 198.767.
Structure annealed in 49 s, f = 126.356.
Structure annealed in 69 s, f = 198.446.
Structure annealed in 51 s, f = 189.721.
Structure annealed in 52 s, f = 278.946.
Structure annealed in 50 s, f = 239.214.
Structure annealed in 51 s, f = 220.678.
Structure annealed in 51 s, f = 177.273.
Structure annealed in 69 s, f = 316.419.
Structure annealed in 51 s, f = 204.946.
Structure annealed in 69 s, f = 142.083.
Structure annealed in 49 s, f = 156.139.
Structure annealed in 50 s, f = 198.678.
Structure annealed in 52 s, f = 316.509.
Structure annealed in 51 s, f = 151.385.
Structure annealed in 69 s, f = 216.431.
Structure annealed in 69 s, f = 296.168.
Structure annealed in 50 s, f = 230.380.
Structure annealed in 49 s, f = 144.662.
Structure annealed in 51 s, f = 271.455.
Structure annealed in 51 s, f = 259.422.
Structure annealed in 51 s, f = 226.930.
Structure annealed in 50 s, f = 167.881.
Structure annealed in 68 s, f = 205.365.
Structure annealed in 69 s, f = 170.201.
Structure annealed in 51 s, f = 258.384.
Structure annealed in 51 s, f = 125.496.
Structure annealed in 50 s, f = 254.766.
Structure annealed in 50 s, f = 141.032.
Structure annealed in 51 s, f = 256.218.
Structure annealed in 51 s, f = 151.630.
Structure annealed in 67 s, f = 113.462.
Structure annealed in 68 s, f = 233.051.
Structure annealed in 50 s, f = 196.553.
Structure annealed in 49 s, f = 157.409.
Structure annealed in 51 s, f = 292.285.
Structure annealed in 50 s, f = 123.915.
100 structures finished in 923 s (9 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
1 105.86 30 111.8 2.02 45 41.7 0.65 45 657.6 32.54
2 106.08 25 116.9 1.73 39 41.6 0.70 42 714.0 42.37
3 106.69 31 108.2 2.37 35 40.0 0.76 51 717.0 42.42
4 110.56 26 106.8 1.85 61 46.9 0.61 59 837.7 43.24
5 113.46 24 115.4 1.94 58 46.9 0.78 44 675.8 45.76
6 115.05 28 109.3 2.22 70 54.8 0.75 57 846.7 35.76
7 115.89 24 117.8 1.59 47 44.3 0.56 51 897.7 62.94
8 117.50 29 121.5 1.88 57 46.8 0.65 46 753.1 49.72
9 120.73 24 111.3 2.49 51 46.6 0.66 48 819.7 49.52
10 123.91 31 128.9 1.63 53 50.9 0.62 51 766.9 38.30
11 125.00 27 127.0 1.92 76 52.3 0.80 58 902.2 38.92
12 125.50 30 124.9 2.00 47 46.4 0.88 58 883.5 44.36
13 126.36 34 124.7 1.86 61 47.6 0.75 49 785.9 40.44
14 126.39 26 115.2 2.36 42 41.5 0.62 68 1010.3 54.83
15 134.74 30 134.7 1.92 73 59.3 0.72 51 765.8 43.19
16 141.03 23 124.9 2.02 62 51.4 0.61 63 1130.2 70.76
17 142.08 34 129.2 2.16 69 53.9 0.74 61 963.6 81.65
18 144.17 35 134.8 1.82 61 49.3 0.61 61 919.0 66.74
19 144.66 31 122.9 2.08 67 47.0 0.83 64 1125.4 43.31
20 144.87 39 129.2 2.24 68 59.8 0.95 61 932.1 39.07
Ave 124.53 29 120.8 2.01 57 48.5 0.71 54 855.2 48.29
+/- 13.14 4 8.5 0.24 12 5.4 0.10 7 130.8 12.50
Min 105.86 23 106.8 1.59 35 40.0 0.56 42 657.6 32.54
Max 144.87 39 134.8 2.49 76 59.8 0.95 68 1130.2 81.65
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, 1664 upper limits, 3981 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no_edit.peaks append
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.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 : 9
with one assignment possibility : 92
with multiple assignment possibilities : 873
with given assignment possibilities : 0
with unique volume contribution : 682
with multiple volume contributions : 283
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 124
with assignment : 979
with unique assignment : 771
with multiple assignment : 208
with reference assignment : 129
with identical reference assignment : 114
with compatible reference assignment : 15
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 850
Atoms with eliminated volume contribution > 2.5:
HN GLU- 29 3.0
HN ALA 34 2.6
HN ASP- 44 4.0
HA PHE 45 4.0
HN ALA 61 2.8
HN ASP- 62 4.2
HN LYS+ 74 4.0
HN LEU 80 3.4
HN LYS+ 102 6.0
Peaks:
selected : 2700
with diagonal assignment : 460
without assignment possibility : 33
with one assignment possibility : 225
with multiple assignment possibilities : 1982
with given assignment possibilities : 0
with unique volume contribution : 1798
with multiple volume contributions : 409
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 172
with assignment : 2528
with unique assignment : 2105
with multiple assignment : 423
with reference assignment : 1605
with identical reference assignment : 1395
with compatible reference assignment : 207
with incompatible reference assignment : 3
with additional reference assignment : 0
with additional assignment : 923
Atoms with eliminated volume contribution > 2.5:
QD1 ILE 19 3.0
HA ALA 20 3.0
HA HIS 22 3.0
HA ASN 28 2.8
QD2 LEU 40 3.6
QG2 VAL 41 4.0
QG1 ILE 56 2.9
HA ALA 61 3.0
HG LEU 67 3.0
QB ALA 84 4.5
QG2 ILE 89 2.9
HG3 MET 96 2.7
QD1 LEU 104 2.6
QG2 VAL 107 3.9
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 9
with one assignment possibility : 34
with multiple assignment possibilities : 169
with given assignment possibilities : 0
with unique volume contribution : 123
with multiple volume contributions : 80
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 32
with assignment : 212
with unique assignment : 147
with multiple assignment : 65
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 : 180
Atoms with eliminated volume contribution > 2.5:
HD1 TRP 87 3.0
QE PHE 95 3.2
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1353 of 4911 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.13E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3220 of 4911 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.55E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 338 of 4911 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.05E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4911 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1307 of 4798 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 9.51E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
811 upper limits added, 0/1 at lower/upper bound, average 3.87 A.
- candid: write upl n15no-cycle3.upl
Distance constraint file "n15no-cycle3.upl" written, 811 upper limits, 999 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 28 3.5%
3.00-3.99 A: 450 55.5%
4.00-4.99 A: 330 40.7%
5.00-5.99 A: 3 0.4%
6.00- A: 0 0.0%
All: 811 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3161 of 4798 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.88E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
1980 upper limits added, 83/20 at lower/upper bound, average 3.40 A.
- candid: write upl c13no_edit-cycle3.upl
Distance constraint file "c13no_edit-cycle3.upl" written, 1980 upper limits, 2303 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 476 24.0%
3.00-3.99 A: 1266 63.9%
4.00-4.99 A: 206 10.4%
5.00-5.99 A: 32 1.6%
6.00- A: 0 0.0%
All: 1980 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 330 of 4798 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.20E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
174 upper limits added, 0/38 at lower/upper bound, average 5.02 A.
- candid: write upl c13noar-cycle3.upl
Distance constraint file "c13noar-cycle3.upl" written, 174 upper limits, 260 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 5 2.9%
4.00-4.99 A: 69 39.7%
5.00-5.99 A: 100 57.5%
6.00- A: 0 0.0%
All: 174 100.0%
- candid: distance delete
260 distance constraints deleted.
- candid: read upl n15no-cycle3.upl append
Distance constraint file "n15no-cycle3.upl" read, 811 upper limits, 999 assignments.
- candid: read upl c13no_edit-cycle3.upl append
Distance constraint file "c13no_edit-cycle3.upl" read, 1980 upper limits, 2303 assignments.
- candid: distance unique
813 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle3.upl append
Distance constraint file "c13noar-cycle3.upl" read, 174 upper limits, 260 assignments.
- candid: distance unique
41 duplicate distance constraints deleted.
- candid: distance multiple
598 distance constraints deleted.
- candid: write upl cycle3.upl
Distance constraint file "cycle3.upl" written, 1513 upper limits, 2005 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 189 12.5%
3.00-3.99 A: 875 57.8%
4.00-4.99 A: 360 23.8%
5.00-5.99 A: 89 5.9%
6.00- A: 0 0.0%
All: 1513 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, 1513 upper limits, 2005 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 23982).
Structure annealed in 40 s, f = 148.449.
Structure annealed in 41 s, f = 142.989.
Structure annealed in 41 s, f = 149.270.
Structure annealed in 41 s, f = 124.991.
Structure annealed in 41 s, f = 118.647.
Structure annealed in 41 s, f = 121.484.
Structure annealed in 41 s, f = 119.673.
Structure annealed in 41 s, f = 131.991.
Structure annealed in 40 s, f = 162.579.
Structure annealed in 41 s, f = 139.111.
Structure annealed in 43 s, f = 493.606.
Structure annealed in 44 s, f = 577.763.
Structure annealed in 41 s, f = 148.469.
Structure annealed in 41 s, f = 158.064.
Structure annealed in 41 s, f = 159.231.
Structure annealed in 41 s, f = 117.232.
Structure annealed in 41 s, f = 155.454.
Structure annealed in 42 s, f = 131.473.
Structure annealed in 41 s, f = 149.150.
Structure annealed in 41 s, f = 126.635.
Structure annealed in 41 s, f = 179.652.
Structure annealed in 42 s, f = 165.664.
Structure annealed in 41 s, f = 122.005.
Structure annealed in 41 s, f = 123.659.
Structure annealed in 46 s, f = 163.208.
Structure annealed in 40 s, f = 121.565.
Structure annealed in 41 s, f = 148.743.
Structure annealed in 48 s, f = 493.890.
Structure annealed in 41 s, f = 141.306.
Structure annealed in 42 s, f = 127.031.
Structure annealed in 41 s, f = 131.412.
Structure annealed in 43 s, f = 519.670.
Structure annealed in 41 s, f = 120.406.
Structure annealed in 53 s, f = 486.002.
Structure annealed in 42 s, f = 119.846.
Structure annealed in 52 s, f = 131.776.
Structure annealed in 40 s, f = 138.580.
Structure annealed in 41 s, f = 150.605.
Structure annealed in 42 s, f = 211.683.
Structure annealed in 41 s, f = 151.359.
Structure annealed in 53 s, f = 129.172.
Structure annealed in 54 s, f = 121.061.
Structure annealed in 41 s, f = 156.905.
Structure annealed in 41 s, f = 154.066.
Structure annealed in 41 s, f = 119.872.
Structure annealed in 41 s, f = 136.022.
Structure annealed in 55 s, f = 133.652.
Structure annealed in 55 s, f = 146.660.
Structure annealed in 40 s, f = 120.765.
Structure annealed in 41 s, f = 118.118.
Structure annealed in 41 s, f = 150.388.
Structure annealed in 41 s, f = 117.399.
Structure annealed in 42 s, f = 457.260.
Structure annealed in 56 s, f = 131.703.
Structure annealed in 41 s, f = 137.643.
Structure annealed in 57 s, f = 117.848.
Structure annealed in 41 s, f = 135.585.
Structure annealed in 42 s, f = 139.521.
Structure annealed in 40 s, f = 130.306.
Structure annealed in 41 s, f = 118.959.
Structure annealed in 41 s, f = 127.937.
Structure annealed in 42 s, f = 135.725.
Structure annealed in 56 s, f = 137.530.
Structure annealed in 56 s, f = 136.621.
Structure annealed in 40 s, f = 123.680.
Structure annealed in 41 s, f = 136.405.
Structure annealed in 42 s, f = 124.354.
Structure annealed in 42 s, f = 144.101.
Structure annealed in 56 s, f = 140.125.
Structure annealed in 57 s, f = 148.063.
Structure annealed in 40 s, f = 114.619.
Structure annealed in 41 s, f = 129.879.
Structure annealed in 42 s, f = 125.008.
Structure annealed in 42 s, f = 150.829.
Structure annealed in 40 s, f = 126.143.
Structure annealed in 41 s, f = 161.576.
Structure annealed in 55 s, f = 141.106.
Structure annealed in 41 s, f = 133.630.
Structure annealed in 42 s, f = 138.702.
Structure annealed in 57 s, f = 124.888.
Structure annealed in 40 s, f = 124.243.
Structure annealed in 41 s, f = 167.427.
Structure annealed in 42 s, f = 203.663.
Structure annealed in 42 s, f = 152.482.
Structure annealed in 56 s, f = 153.753.
Structure annealed in 57 s, f = 138.241.
Structure annealed in 40 s, f = 157.492.
Structure annealed in 41 s, f = 122.236.
Structure annealed in 43 s, f = 564.418.
Structure annealed in 42 s, f = 133.513.
Structure annealed in 57 s, f = 128.005.
Structure annealed in 40 s, f = 129.446.
Structure annealed in 41 s, f = 140.483.
Structure annealed in 59 s, f = 517.120.
Structure annealed in 42 s, f = 164.786.
Structure annealed in 41 s, f = 113.101.
Structure annealed in 41 s, f = 124.034.
Structure annealed in 39 s, f = 157.727.
Structure annealed in 33 s, f = 111.358.
Structure annealed in 36 s, f = 130.641.
100 structures finished in 745 s (7 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
1 111.36 55 118.9 2.26 58 46.9 0.64 53 760.1 31.15
2 113.10 63 120.8 2.42 40 40.9 0.66 51 738.0 32.72
3 114.62 60 121.1 2.52 47 43.5 0.72 49 712.1 30.02
4 117.23 61 121.5 2.24 66 51.3 0.83 55 809.1 35.48
5 117.40 64 122.9 2.45 52 46.5 0.67 49 717.2 41.46
6 117.85 62 126.1 2.12 61 49.5 0.56 63 785.7 33.58
7 118.12 60 122.0 2.62 57 44.7 0.60 52 771.7 40.31
8 118.65 62 126.9 2.29 53 46.0 0.65 38 682.7 41.64
9 118.96 61 125.4 2.88 56 45.0 0.64 52 753.1 41.23
10 119.67 60 121.4 2.75 55 49.0 0.74 61 782.2 39.61
11 119.85 69 123.9 2.55 58 47.4 0.66 59 737.3 31.00
12 119.87 62 124.3 2.55 70 48.9 0.69 52 758.0 40.26
13 120.41 67 127.7 2.46 42 45.9 0.77 54 772.5 41.05
14 120.77 73 130.8 2.42 51 44.7 0.64 52 717.8 33.14
15 121.06 65 124.6 2.97 53 42.9 0.65 50 730.9 37.88
16 121.48 59 124.1 2.79 63 50.7 0.83 56 783.1 35.47
17 121.56 64 125.6 2.35 59 48.5 0.69 46 777.6 40.78
18 122.01 59 123.6 2.28 62 46.3 0.71 54 802.2 39.58
19 122.24 70 131.1 2.02 59 48.5 0.72 49 758.9 39.72
20 123.66 68 129.2 2.31 68 51.3 0.59 60 831.4 37.47
Ave 118.99 63 124.6 2.46 57 46.9 0.68 53 759.1 37.18
+/- 3.05 4 3.3 0.24 8 2.8 0.07 5 35.6 3.88
Min 111.36 55 118.9 2.02 40 40.9 0.56 38 682.7 30.02
Max 123.66 73 131.1 2.97 70 51.3 0.83 63 831.4 41.64
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, 1513 upper limits, 2005 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no_edit.peaks append
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.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 : 9
with one assignment possibility : 92
with multiple assignment possibilities : 873
with given assignment possibilities : 0
with unique volume contribution : 727
with multiple volume contributions : 238
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 128
with assignment : 975
with unique assignment : 799
with multiple assignment : 176
with reference assignment : 129
with identical reference assignment : 114
with compatible reference assignment : 15
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 846
Atoms with eliminated volume contribution > 2.5:
HN GLU- 29 3.0
HN ALA 34 2.8
HN ASP- 44 4.0
HA PHE 45 4.0
HN ILE 56 2.6
HN ALA 61 2.9
HN ASP- 62 4.0
HN LEU 73 3.0
HN LYS+ 74 3.0
HN LEU 80 3.2
HA MET 92 3.1
HN MET 96 3.0
HN LYS+ 102 7.0
Peaks:
selected : 2700
with diagonal assignment : 460
without assignment possibility : 33
with one assignment possibility : 225
with multiple assignment possibilities : 1982
with given assignment possibilities : 0
with unique volume contribution : 1870
with multiple volume contributions : 337
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 183
with assignment : 2517
with unique assignment : 2167
with multiple assignment : 350
with reference assignment : 1605
with identical reference assignment : 1402
with compatible reference assignment : 200
with incompatible reference assignment : 3
with additional reference assignment : 0
with additional assignment : 912
Atoms with eliminated volume contribution > 2.5:
QD1 ILE 19 2.8
HA ALA 20 3.0
HA HIS 22 3.0
HA ASN 28 2.8
QD2 LEU 40 4.9
QG2 VAL 41 3.0
QG1 ILE 56 2.9
HA ALA 61 3.0
HB2 PHE 72 3.0
HA THR 77 3.0
QB ALA 84 4.6
QG2 ILE 89 2.9
HG3 MET 96 2.9
QD1 LEU 104 3.0
QG2 VAL 107 4.0
QE LYS+ 112 3.1
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 9
with one assignment possibility : 34
with multiple assignment possibilities : 169
with given assignment possibilities : 0
with unique volume contribution : 136
with multiple volume contributions : 67
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 31
with assignment : 213
with unique assignment : 159
with multiple assignment : 54
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 : 181
Atoms with eliminated volume contribution > 2.5:
HD1 TRP 87 3.0
QE PHE 95 3.1
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1309 of 4738 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.06E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3123 of 4738 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.97E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 306 of 4738 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.29E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4738 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1261 of 4630 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 8.62E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
791 upper limits added, 0/1 at lower/upper bound, average 3.80 A.
- candid: write upl n15no-cycle4.upl
Distance constraint file "n15no-cycle4.upl" written, 791 upper limits, 933 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 43 5.4%
3.00-3.99 A: 455 57.5%
4.00-4.99 A: 291 36.8%
5.00-5.99 A: 2 0.3%
6.00- A: 0 0.0%
All: 791 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3071 of 4630 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.35E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
1930 upper limits added, 114/15 at lower/upper bound, average 3.29 A.
- candid: write upl c13no_edit-cycle4.upl
Distance constraint file "c13no_edit-cycle4.upl" written, 1930 upper limits, 2163 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 601 31.1%
3.00-3.99 A: 1183 61.3%
4.00-4.99 A: 121 6.3%
5.00-5.99 A: 24 1.2%
6.00- A: 0 0.0%
All: 1930 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 298 of 4630 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 6.69E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
160 upper limits added, 0/0 at lower/upper bound, average 4.14 A.
- candid: write upl c13noar-cycle4.upl
Distance constraint file "c13noar-cycle4.upl" written, 160 upper limits, 214 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.6%
3.00-3.99 A: 57 35.6%
4.00-4.99 A: 101 63.1%
5.00-5.99 A: 1 0.6%
6.00- A: 0 0.0%
All: 160 100.0%
- candid: distance delete
214 distance constraints deleted.
- candid: read upl n15no-cycle4.upl append
Distance constraint file "n15no-cycle4.upl" read, 791 upper limits, 933 assignments.
- candid: read upl c13no_edit-cycle4.upl append
Distance constraint file "c13no_edit-cycle4.upl" read, 1930 upper limits, 2163 assignments.
- candid: distance unique
836 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle4.upl append
Distance constraint file "c13noar-cycle4.upl" read, 160 upper limits, 214 assignments.
- candid: distance unique
44 duplicate distance constraints deleted.
- candid: distance multiple
561 distance constraints deleted.
- candid: write upl cycle4.upl
Distance constraint file "cycle4.upl" written, 1440 upper limits, 1764 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 266 18.5%
3.00-3.99 A: 846 58.8%
4.00-4.99 A: 321 22.3%
5.00-5.99 A: 7 0.5%
6.00- A: 0 0.0%
All: 1440 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, 1440 upper limits, 1764 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 23982).
Structure annealed in 38 s, f = 66.1125.
Structure annealed in 39 s, f = 56.8861.
Structure annealed in 39 s, f = 39.3299.
Structure annealed in 39 s, f = 67.9661.
Structure annealed in 39 s, f = 42.8472.
Structure annealed in 39 s, f = 67.7119.
Structure annealed in 39 s, f = 41.4709.
Structure annealed in 39 s, f = 40.0720.
Structure annealed in 38 s, f = 40.7437.
Structure annealed in 39 s, f = 43.8675.
Structure annealed in 39 s, f = 42.7847.
Structure annealed in 39 s, f = 39.8462.
Structure annealed in 38 s, f = 37.2336.
Structure annealed in 38 s, f = 42.6128.
Structure annealed in 39 s, f = 50.2506.
Structure annealed in 41 s, f = 375.676.
Structure annealed in 39 s, f = 39.4760.
Structure annealed in 39 s, f = 43.1668.
Structure annealed in 39 s, f = 43.1646.
Structure annealed in 38 s, f = 41.9822.
Structure annealed in 39 s, f = 40.0063.
Structure annealed in 39 s, f = 45.5545.
Structure annealed in 39 s, f = 43.6985.
Structure annealed in 40 s, f = 41.0707.
Structure annealed in 38 s, f = 67.4290.
Structure annealed in 45 s, f = 44.7563.
Structure annealed in 38 s, f = 64.2144.
Structure annealed in 39 s, f = 69.1691.
Structure annealed in 39 s, f = 42.5077.
Structure annealed in 45 s, f = 41.2752.
Structure annealed in 38 s, f = 38.9375.
Structure annealed in 38 s, f = 71.6703.
Structure annealed in 39 s, f = 45.2514.
Structure annealed in 39 s, f = 40.3759.
Structure annealed in 48 s, f = 44.1374.
Structure annealed in 50 s, f = 67.4628.
Structure annealed in 39 s, f = 42.1828.
Structure annealed in 38 s, f = 46.8441.
Structure annealed in 39 s, f = 44.0107.
Structure annealed in 39 s, f = 38.0536.
Structure annealed in 51 s, f = 38.6711.
Structure annealed in 52 s, f = 88.5759.
Structure annealed in 39 s, f = 71.2294.
Structure annealed in 41 s, f = 432.524.
Structure annealed in 39 s, f = 38.7454.
Structure annealed in 39 s, f = 48.9569.
Structure annealed in 53 s, f = 39.5782.
Structure annealed in 53 s, f = 41.2184.
Structure annealed in 38 s, f = 74.4926.
Structure annealed in 39 s, f = 38.8540.
Structure annealed in 39 s, f = 69.6572.
Structure annealed in 39 s, f = 52.5086.
Structure annealed in 38 s, f = 42.2841.
Structure annealed in 38 s, f = 46.8911.
Structure annealed in 52 s, f = 44.4830.
Structure annealed in 39 s, f = 46.4668.
Structure annealed in 39 s, f = 72.6963.
Structure annealed in 54 s, f = 43.0540.
Structure annealed in 38 s, f = 63.9568.
Structure annealed in 39 s, f = 39.7991.
Structure annealed in 39 s, f = 38.2248.
Structure annealed in 39 s, f = 40.3373.
Structure annealed in 52 s, f = 40.3580.
Structure annealed in 53 s, f = 48.6236.
Structure annealed in 38 s, f = 51.8160.
Structure annealed in 38 s, f = 44.3843.
Structure annealed in 40 s, f = 39.9317.
Structure annealed in 39 s, f = 40.7218.
Structure annealed in 53 s, f = 46.3857.
Structure annealed in 38 s, f = 41.8827.
Structure annealed in 38 s, f = 43.8101.
Structure annealed in 53 s, f = 41.8230.
Structure annealed in 39 s, f = 42.4658.
Structure annealed in 39 s, f = 44.1267.
Structure annealed in 38 s, f = 64.6296.
Structure annealed in 39 s, f = 46.9890.
Structure annealed in 39 s, f = 44.8350.
Structure annealed in 53 s, f = 41.4734.
Structure annealed in 39 s, f = 43.2436.
Structure annealed in 53 s, f = 47.0737.
Structure annealed in 38 s, f = 47.6669.
Structure annealed in 38 s, f = 38.7320.
Structure annealed in 39 s, f = 42.5486.
Structure annealed in 41 s, f = 424.773.
Structure annealed in 53 s, f = 45.6472.
Structure annealed in 54 s, f = 39.3483.
Structure annealed in 38 s, f = 40.5973.
Structure annealed in 38 s, f = 43.2343.
Structure annealed in 39 s, f = 35.8876.
Structure annealed in 40 s, f = 43.1355.
Structure annealed in 38 s, f = 38.9448.
Structure annealed in 53 s, f = 57.1264.
Structure annealed in 38 s, f = 63.3336.
Structure annealed in 39 s, f = 52.5278.
Structure annealed in 54 s, f = 49.7267.
Structure annealed in 39 s, f = 42.0679.
Structure annealed in 38 s, f = 45.7549.
Structure annealed in 38 s, f = 46.5886.
Structure annealed in 32 s, f = 50.5338.
Structure annealed in 37 s, f = 66.2579.
100 structures finished in 705 s (7 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 35.89 70 61.9 1.05 12 23.5 0.50 22 404.2 38.30
2 37.23 70 66.1 1.07 15 22.7 0.52 27 424.0 34.20
3 38.05 72 65.2 1.21 12 22.3 0.50 25 424.0 38.58
4 38.22 80 66.5 1.00 17 24.3 0.45 23 425.7 31.41
5 38.67 76 66.2 1.11 14 24.4 0.51 22 426.9 39.32
6 38.73 71 64.9 1.11 17 23.8 0.50 27 456.7 39.47
7 38.75 75 70.0 1.09 13 23.4 0.58 23 421.5 33.82
8 38.85 72 67.3 1.03 16 23.5 0.45 25 434.0 33.00
9 38.94 70 65.1 1.07 16 25.5 0.51 26 429.6 35.83
10 38.94 86 68.6 1.07 17 24.1 0.50 30 436.2 37.58
11 39.33 89 69.5 0.96 15 25.8 0.46 27 403.7 32.07
12 39.35 80 66.4 1.13 17 26.4 0.64 28 453.6 39.22
13 39.48 79 68.6 1.26 18 22.4 0.52 22 428.0 38.28
14 39.58 86 66.9 1.19 14 24.5 0.51 25 440.3 33.75
15 39.80 81 70.0 1.13 12 23.2 0.64 25 427.7 32.86
16 39.85 85 69.6 1.00 14 24.7 0.43 28 439.8 38.29
17 39.93 77 69.3 1.22 13 22.6 0.47 27 435.7 36.42
18 40.01 90 73.1 1.00 11 22.4 0.51 25 404.2 33.84
19 40.07 86 71.0 1.07 11 23.9 0.49 25 417.5 33.59
20 40.34 78 67.8 0.96 16 24.1 0.59 26 434.3 38.75
Ave 39.00 79 67.7 1.09 15 23.9 0.51 25 428.4 35.93
+/- 1.04 6 2.5 0.08 2 1.1 0.06 2 13.9 2.69
Min 35.89 70 61.9 0.96 11 22.3 0.43 22 403.7 31.41
Max 40.34 90 73.1 1.26 18 26.4 0.64 30 456.7 39.47
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, 1440 upper limits, 1764 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no_edit.peaks append
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.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 : 9
with one assignment possibility : 92
with multiple assignment possibilities : 873
with given assignment possibilities : 0
with unique volume contribution : 776
with multiple volume contributions : 189
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 128
with assignment : 975
with unique assignment : 836
with multiple assignment : 139
with reference assignment : 129
with identical reference assignment : 114
with compatible reference assignment : 15
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 846
Atoms with eliminated volume contribution > 2.5:
HN GLU- 29 3.0
HN ALA 34 2.8
HN SER 37 2.5
HN ASP- 44 4.0
HA PHE 45 4.0
HN ILE 56 2.5
HN ALA 61 2.9
HN ASP- 62 2.9
HN LEU 73 3.0
HN LYS+ 74 3.0
HN LEU 80 3.1
HN LYS+ 102 6.9
Peaks:
selected : 2700
with diagonal assignment : 460
without assignment possibility : 33
with one assignment possibility : 225
with multiple assignment possibilities : 1982
with given assignment possibilities : 0
with unique volume contribution : 1918
with multiple volume contributions : 289
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 178
with assignment : 2522
with unique assignment : 2203
with multiple assignment : 319
with reference assignment : 1605
with identical reference assignment : 1398
with compatible reference assignment : 203
with incompatible reference assignment : 4
with additional reference assignment : 0
with additional assignment : 917
Atoms with eliminated volume contribution > 2.5:
QD1 ILE 19 2.6
HA ALA 20 3.0
HA HIS 22 3.0
QD2 LEU 40 5.0
QG2 VAL 41 3.0
QG1 ILE 56 3.0
HA ALA 61 3.0
QG1 VAL 83 3.0
QB ALA 84 4.2
HB ILE 89 2.7
QG2 ILE 89 2.7
HG3 MET 96 2.9
QG2 VAL 107 3.9
QE LYS+ 112 3.1
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 9
with one assignment possibility : 34
with multiple assignment possibilities : 169
with given assignment possibilities : 0
with unique volume contribution : 142
with multiple volume contributions : 61
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 34
with assignment : 210
with unique assignment : 163
with multiple assignment : 47
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 : 178
Atoms with eliminated volume contribution > 2.5:
HD1 TRP 87 3.0
QE PHE 95 3.1
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1261 of 4632 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.31E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3077 of 4632 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.84E+06 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 294 of 4632 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.20E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4632 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1234 of 4553 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 9.46E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
790 upper limits added, 0/1 at lower/upper bound, average 3.86 A.
- candid: write upl n15no-cycle5.upl
Distance constraint file "n15no-cycle5.upl" written, 790 upper limits, 905 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 28 3.5%
3.00-3.99 A: 441 55.8%
4.00-4.99 A: 318 40.3%
5.00-5.99 A: 3 0.4%
6.00- A: 0 0.0%
All: 790 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3035 of 4553 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.73E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
1931 upper limits added, 85/18 at lower/upper bound, average 3.37 A.
- candid: write upl c13no_edit-cycle5.upl
Distance constraint file "c13no_edit-cycle5.upl" written, 1931 upper limits, 2128 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 507 26.3%
3.00-3.99 A: 1220 63.2%
4.00-4.99 A: 177 9.2%
5.00-5.99 A: 27 1.4%
6.00- A: 0 0.0%
All: 1931 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 284 of 4553 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 6.51E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
162 upper limits added, 0/0 at lower/upper bound, average 4.12 A.
- candid: write upl c13noar-cycle5.upl
Distance constraint file "c13noar-cycle5.upl" written, 162 upper limits, 202 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.6%
3.00-3.99 A: 59 36.4%
4.00-4.99 A: 101 62.3%
5.00-5.99 A: 1 0.6%
6.00- A: 0 0.0%
All: 162 100.0%
- candid: distance delete
202 distance constraints deleted.
- candid: read upl n15no-cycle5.upl append
Distance constraint file "n15no-cycle5.upl" read, 790 upper limits, 905 assignments.
- candid: read upl c13no_edit-cycle5.upl append
Distance constraint file "c13no_edit-cycle5.upl" read, 1931 upper limits, 2128 assignments.
- candid: distance unique
843 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle5.upl append
Distance constraint file "c13noar-cycle5.upl" read, 162 upper limits, 202 assignments.
- candid: distance unique
50 duplicate distance constraints deleted.
- candid: distance multiple
587 distance constraints deleted.
- candid: write upl cycle5.upl
Distance constraint file "cycle5.upl" written, 1403 upper limits, 1651 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 204 14.5%
3.00-3.99 A: 825 58.8%
4.00-4.99 A: 365 26.0%
5.00-5.99 A: 9 0.6%
6.00- A: 0 0.0%
All: 1403 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, 1403 upper limits, 1651 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 23982).
Structure annealed in 38 s, f = 22.7676.
Structure annealed in 38 s, f = 45.3214.
Structure annealed in 38 s, f = 28.7682.
Structure annealed in 38 s, f = 30.9297.
Structure annealed in 38 s, f = 27.5813.
Structure annealed in 38 s, f = 29.8316.
Structure annealed in 40 s, f = 414.275.
Structure annealed in 38 s, f = 42.1136.
Structure annealed in 38 s, f = 23.3502.
Structure annealed in 39 s, f = 75.1512.
Structure annealed in 38 s, f = 19.1745.
Structure annealed in 38 s, f = 70.3609.
Structure annealed in 38 s, f = 27.3834.
Structure annealed in 38 s, f = 23.3320.
Structure annealed in 37 s, f = 22.1336.
Structure annealed in 38 s, f = 22.3204.
Structure annealed in 38 s, f = 25.5590.
Structure annealed in 38 s, f = 37.5635.
Structure annealed in 39 s, f = 469.932.
Structure annealed in 39 s, f = 28.0712.
Structure annealed in 38 s, f = 27.1637.
Structure annealed in 38 s, f = 32.5661.
Structure annealed in 39 s, f = 29.1526.
Structure annealed in 40 s, f = 24.2094.
Structure annealed in 37 s, f = 29.3985.
Structure annealed in 37 s, f = 21.4983.
Structure annealed in 45 s, f = 24.5380.
Structure annealed in 38 s, f = 22.9264.
Structure annealed in 39 s, f = 50.8394.
Structure annealed in 46 s, f = 54.8246.
Structure annealed in 37 s, f = 58.9088.
Structure annealed in 37 s, f = 23.0459.
Structure annealed in 38 s, f = 26.6080.
Structure annealed in 39 s, f = 34.6306.
Structure annealed in 48 s, f = 28.3679.
Structure annealed in 49 s, f = 27.9578.
Structure annealed in 38 s, f = 23.3726.
Structure annealed in 38 s, f = 25.7113.
Structure annealed in 38 s, f = 19.9162.
Structure annealed in 38 s, f = 25.4225.
Structure annealed in 50 s, f = 25.7972.
Structure annealed in 51 s, f = 47.4696.
Structure annealed in 38 s, f = 25.8322.
Structure annealed in 37 s, f = 21.5258.
Structure annealed in 38 s, f = 29.0983.
Structure annealed in 39 s, f = 29.0699.
Structure annealed in 52 s, f = 25.6969.
Structure annealed in 53 s, f = 40.9479.
Structure annealed in 37 s, f = 26.5259.
Structure annealed in 38 s, f = 28.8355.
Structure annealed in 38 s, f = 22.1952.
Structure annealed in 38 s, f = 22.5584.
Structure annealed in 37 s, f = 24.5302.
Structure annealed in 38 s, f = 26.4199.
Structure annealed in 38 s, f = 24.2147.
Structure annealed in 38 s, f = 26.9040.
Structure annealed in 52 s, f = 29.4562.
Structure annealed in 53 s, f = 58.9569.
Structure annealed in 38 s, f = 21.8761.
Structure annealed in 38 s, f = 27.8230.
Structure annealed in 41 s, f = 473.763.
Structure annealed in 39 s, f = 23.3215.
Structure annealed in 52 s, f = 23.4138.
Structure annealed in 53 s, f = 23.3256.
Structure annealed in 37 s, f = 25.6013.
Structure annealed in 37 s, f = 24.2308.
Structure annealed in 38 s, f = 21.5655.
Structure annealed in 39 s, f = 26.1017.
Structure annealed in 53 s, f = 41.0158.
Structure annealed in 37 s, f = 22.8792.
Structure annealed in 38 s, f = 33.4729.
Structure annealed in 53 s, f = 25.9273.
Structure annealed in 39 s, f = 21.8175.
Structure annealed in 38 s, f = 31.4847.
Structure annealed in 37 s, f = 26.5249.
Structure annealed in 38 s, f = 31.3800.
Structure annealed in 38 s, f = 26.5047.
Structure annealed in 39 s, f = 35.1166.
Structure annealed in 53 s, f = 24.2845.
Structure annealed in 53 s, f = 27.5720.
Structure annealed in 37 s, f = 28.8561.
Structure annealed in 38 s, f = 36.4124.
Structure annealed in 38 s, f = 24.8254.
Structure annealed in 39 s, f = 31.8349.
Structure annealed in 52 s, f = 26.8840.
Structure annealed in 37 s, f = 45.6656.
Structure annealed in 53 s, f = 23.6641.
Structure annealed in 37 s, f = 39.4306.
Structure annealed in 38 s, f = 28.2921.
Structure annealed in 39 s, f = 26.3421.
Structure annealed in 38 s, f = 25.5619.
Structure annealed in 38 s, f = 22.0699.
Structure annealed in 53 s, f = 23.1053.
Structure annealed in 38 s, f = 37.6645.
Structure annealed in 39 s, f = 26.2129.
Structure annealed in 53 s, f = 59.2656.
Structure annealed in 37 s, f = 49.0738.
Structure annealed in 37 s, f = 25.2512.
Structure annealed in 38 s, f = 26.1819.
Structure annealed in 38 s, f = 33.5245.
100 structures finished in 696 s (6 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 19.17 158 42.4 0.62 11 16.6 0.38 20 329.3 30.77
2 19.92 154 39.8 0.56 11 18.6 0.40 18 332.7 36.29
3 21.50 162 43.8 0.76 11 18.7 0.35 21 347.3 31.44
4 21.53 155 43.4 0.73 11 18.5 0.48 16 330.2 32.13
5 21.57 157 42.5 1.03 11 18.9 0.40 15 338.9 29.93
6 21.82 145 41.9 1.22 10 18.1 0.39 18 333.9 35.87
7 21.88 159 43.5 0.72 11 20.1 0.38 19 357.2 29.26
8 22.07 164 43.0 0.88 10 19.5 0.38 16 346.1 35.72
9 22.13 154 42.4 1.08 10 16.3 0.35 12 322.5 37.29
10 22.20 153 42.2 1.23 9 18.5 0.50 18 327.6 37.37
11 22.32 157 41.6 0.99 14 18.8 0.38 17 342.1 38.44
12 22.56 150 43.7 0.76 11 19.8 0.42 18 346.0 30.52
13 22.77 167 45.3 0.83 9 20.8 0.31 16 334.5 36.78
14 22.88 156 42.2 1.07 12 19.1 0.43 12 344.5 37.64
15 22.93 150 43.5 0.99 12 20.2 0.44 19 355.1 29.13
16 23.05 172 48.0 0.99 9 19.7 0.31 24 363.5 29.21
17 23.10 170 44.9 0.82 15 20.7 0.43 20 338.4 36.43
18 23.32 172 45.1 0.78 12 20.6 0.39 23 372.6 36.68
19 23.33 161 44.2 0.70 13 20.8 0.40 24 363.9 36.21
20 23.33 158 44.7 0.61 14 19.6 0.43 26 359.7 36.59
Ave 22.17 159 43.4 0.87 11 19.2 0.40 19 344.3 34.18
+/- 1.07 7 1.7 0.19 2 1.2 0.05 4 13.6 3.29
Min 19.17 145 39.8 0.56 9 16.3 0.31 12 322.5 29.13
Max 23.33 172 48.0 1.23 15 20.8 0.50 26 372.6 38.44
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, 1403 upper limits, 1651 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no_edit.peaks append
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.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 : 9
with one assignment possibility : 92
with multiple assignment possibilities : 873
with given assignment possibilities : 0
with unique volume contribution : 819
with multiple volume contributions : 146
eliminated by violation filter : 0
Peaks:
selected : 1103
without assignment : 130
with assignment : 973
with unique assignment : 870
with multiple assignment : 103
with reference assignment : 129
with identical reference assignment : 114
with compatible reference assignment : 15
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 844
Atoms with eliminated volume contribution > 2.5:
HN GLU- 29 3.0
HN ALA 34 2.8
HN ASP- 44 3.9
HA PHE 45 4.0
HN THR 46 2.9
HN ALA 61 2.9
HN ASP- 62 3.8
HN LEU 73 3.0
HN LYS+ 74 2.9
HN LEU 80 3.1
HN LYS+ 102 6.8
Peaks:
selected : 2700
with diagonal assignment : 460
without assignment possibility : 33
with one assignment possibility : 225
with multiple assignment possibilities : 1982
with given assignment possibilities : 0
with unique volume contribution : 1979
with multiple volume contributions : 228
eliminated by violation filter : 0
Peaks:
selected : 2700
without assignment : 180
with assignment : 2520
with unique assignment : 2256
with multiple assignment : 264
with reference assignment : 1605
with identical reference assignment : 1425
with compatible reference assignment : 176
with incompatible reference assignment : 4
with additional reference assignment : 0
with additional assignment : 915
Atoms with eliminated volume contribution > 2.5:
HA ALA 20 3.0
HA HIS 22 2.9
QD2 LEU 40 5.0
QG2 VAL 41 3.9
QG1 ILE 56 2.9
HA ALA 61 2.9
HA THR 77 3.0
QG1 VAL 83 3.0
QB ALA 84 4.1
HB ILE 89 2.6
QG2 ILE 89 2.7
HG3 MET 96 2.9
QG2 VAL 107 3.9
QE LYS+ 112 3.0
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 9
with one assignment possibility : 34
with multiple assignment possibilities : 169
with given assignment possibilities : 0
with unique volume contribution : 156
with multiple volume contributions : 47
eliminated by violation filter : 0
Peaks:
selected : 244
without assignment : 34
with assignment : 210
with unique assignment : 176
with multiple assignment : 34
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 : 178
Atoms with eliminated volume contribution > 2.5:
HD1 TRP 87 3.0
QE PHE 95 3.0
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1214 of 4504 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 3.52E+07 set for 2252 atoms.
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 3011 of 4504 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 1.31E+07 set for 2252 atoms.
- candid: peaks select " ** list=3"
244 of 4047 peaks, 279 of 4504 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 5.94E+07 set for 2252 atoms.
- candid: peaks unassign **
Assignment of 4504 peaks deleted.
- candid: peaks select **
4047 of 4047 peaks, 4047 of 4047 assignments selected.
- candid: peaks select " ** list=1"
1103 of 4047 peaks, 1206 of 4467 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.40E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
799 upper limits added, 0/1 at lower/upper bound, average 4.12 A.
- candid: write upl n15no-cycle6.upl
Distance constraint file "n15no-cycle6.upl" written, 799 upper limits, 886 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 13 1.6%
3.00-3.99 A: 350 43.8%
4.00-4.99 A: 385 48.2%
5.00-5.99 A: 51 6.4%
6.00- A: 0 0.0%
All: 799 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 2989 of 4467 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 4.29E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
1956 upper limits added, 41/24 at lower/upper bound, average 3.62 A.
- candid: write upl c13no_edit-cycle6.upl
Distance constraint file "c13no_edit-cycle6.upl" written, 1956 upper limits, 2107 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 283 14.5%
3.00-3.99 A: 1172 59.9%
4.00-4.99 A: 450 23.0%
5.00-5.99 A: 51 2.6%
6.00- A: 0 0.0%
All: 1956 100.0%
- candid: peaks select " ** list=3"
244 of 4047 peaks, 272 of 4467 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.08E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
163 upper limits added, 0/0 at lower/upper bound, average 4.49 A.
- candid: write upl c13noar-cycle6.upl
Distance constraint file "c13noar-cycle6.upl" written, 163 upper limits, 191 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 22 13.5%
4.00-4.99 A: 122 74.8%
5.00-5.99 A: 19 11.7%
6.00- A: 0 0.0%
All: 163 100.0%
- candid: distance delete
191 distance constraints deleted.
- candid: read upl n15no-cycle6.upl append
Distance constraint file "n15no-cycle6.upl" read, 799 upper limits, 886 assignments.
- candid: read upl c13no_edit-cycle6.upl append
Distance constraint file "c13no_edit-cycle6.upl" read, 1956 upper limits, 2107 assignments.
- candid: distance unique
888 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle6.upl append
Distance constraint file "c13noar-cycle6.upl" read, 163 upper limits, 191 assignments.
- candid: distance unique
53 duplicate distance constraints deleted.
- candid: distance multiple
661 distance constraints deleted.
- candid: write upl cycle6.upl
Distance constraint file "cycle6.upl" written, 1316 upper limits, 1498 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 75 5.7%
3.00-3.99 A: 655 49.8%
4.00-4.99 A: 510 38.8%
5.00-5.99 A: 76 5.8%
6.00- A: 0 0.0%
All: 1316 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, 1316 upper limits, 1498 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 23982).
Structure annealed in 36 s, f = 24.1049.
Structure annealed in 37 s, f = 34.5070.
Structure annealed in 37 s, f = 26.4636.
Structure annealed in 37 s, f = 15.8164.
Structure annealed in 37 s, f = 18.5887.
Structure annealed in 37 s, f = 18.3007.
Structure annealed in 37 s, f = 39.8046.
Structure annealed in 37 s, f = 16.9691.
Structure annealed in 36 s, f = 27.8923.
Structure annealed in 37 s, f = 17.3592.
Structure annealed in 36 s, f = 15.7508.
Structure annealed in 37 s, f = 17.6282.
Structure annealed in 37 s, f = 20.1551.
Structure annealed in 37 s, f = 15.3364.
Structure annealed in 36 s, f = 16.4487.
Structure annealed in 37 s, f = 15.9826.
Structure annealed in 37 s, f = 14.8874.
Structure annealed in 37 s, f = 16.8495.
Structure annealed in 39 s, f = 349.972.
Structure annealed in 37 s, f = 14.6250.
Structure annealed in 37 s, f = 16.5590.
Structure annealed in 37 s, f = 13.8387.
Structure annealed in 37 s, f = 24.8901.
Structure annealed in 37 s, f = 17.4939.
Structure annealed in 37 s, f = 37.5686.
Structure annealed in 37 s, f = 20.1368.
Structure annealed in 37 s, f = 17.8210.
Structure annealed in 42 s, f = 13.4615.
Structure annealed in 41 s, f = 36.4196.
Structure annealed in 38 s, f = 19.7473.
Structure annealed in 37 s, f = 17.1763.
Structure annealed in 37 s, f = 13.9057.
Structure annealed in 37 s, f = 15.4081.
Structure annealed in 38 s, f = 17.2929.
Structure annealed in 46 s, f = 26.8489.
Structure annealed in 45 s, f = 18.0662.
Structure annealed in 37 s, f = 47.7890.
Structure annealed in 37 s, f = 11.1577.
Structure annealed in 37 s, f = 22.5712.
Structure annealed in 37 s, f = 13.7927.
Structure annealed in 49 s, f = 22.1154.
Structure annealed in 48 s, f = 14.1447.
Structure annealed in 36 s, f = 20.1271.
Structure annealed in 36 s, f = 16.1562.
Structure annealed in 38 s, f = 49.8473.
Structure annealed in 37 s, f = 22.6430.
Structure annealed in 49 s, f = 37.9209.
Structure annealed in 53 s, f = 290.500.
Structure annealed in 36 s, f = 19.0602.
Structure annealed in 36 s, f = 15.7706.
Structure annealed in 37 s, f = 13.6718.
Structure annealed in 38 s, f = 38.9292.
Structure annealed in 36 s, f = 16.6585.
Structure annealed in 36 s, f = 16.0951.
Structure annealed in 51 s, f = 16.4304.
Structure annealed in 37 s, f = 13.4209.
Structure annealed in 51 s, f = 14.3466.
Structure annealed in 38 s, f = 16.5396.
Structure annealed in 36 s, f = 39.5423.
Structure annealed in 37 s, f = 11.8935.
Structure annealed in 37 s, f = 15.7789.
Structure annealed in 39 s, f = 308.719.
Structure annealed in 50 s, f = 17.2584.
Structure annealed in 51 s, f = 18.0932.
Structure annealed in 36 s, f = 14.8970.
Structure annealed in 37 s, f = 13.0632.
Structure annealed in 37 s, f = 23.4010.
Structure annealed in 37 s, f = 16.5053.
Structure annealed in 50 s, f = 22.9010.
Structure annealed in 36 s, f = 17.5034.
Structure annealed in 51 s, f = 16.4249.
Structure annealed in 37 s, f = 16.0692.
Structure annealed in 37 s, f = 15.4939.
Structure annealed in 37 s, f = 15.6925.
Structure annealed in 36 s, f = 21.7020.
Structure annealed in 36 s, f = 11.4033.
Structure annealed in 37 s, f = 14.0795.
Structure annealed in 50 s, f = 15.7093.
Structure annealed in 39 s, f = 330.374.
Structure annealed in 52 s, f = 14.4972.
Structure annealed in 37 s, f = 13.9172.
Structure annealed in 38 s, f = 306.205.
Structure annealed in 37 s, f = 24.8027.
Structure annealed in 37 s, f = 16.9518.
Structure annealed in 51 s, f = 47.4680.
Structure annealed in 52 s, f = 17.3223.
Structure annealed in 36 s, f = 12.8101.
Structure annealed in 36 s, f = 21.9708.
Structure annealed in 37 s, f = 15.6985.
Structure annealed in 37 s, f = 15.1231.
Structure annealed in 36 s, f = 12.9715.
Structure annealed in 51 s, f = 14.3063.
Structure annealed in 37 s, f = 13.3771.
Structure annealed in 37 s, f = 34.6450.
Structure annealed in 52 s, f = 19.5968.
Structure annealed in 38 s, f = 32.7746.
Structure annealed in 37 s, f = 16.2847.
Structure annealed in 36 s, f = 19.2539.
Structure annealed in 33 s, f = 360.050.
Structure annealed in 33 s, f = 12.6301.
100 structures finished in 672 s (6 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 11.16 71 21.2 0.87 4 9.3 0.29 9 231.7 26.49
2 11.40 79 21.4 0.61 2 10.6 0.27 10 277.1 27.04
3 11.89 82 22.3 0.84 3 10.7 0.32 12 283.6 29.34
4 12.63 73 22.8 0.80 6 13.2 0.27 16 267.8 25.60
5 12.81 91 24.7 0.65 4 11.5 0.33 13 311.4 28.61
6 12.97 95 25.3 0.57 4 12.8 0.32 12 257.5 28.52
7 13.06 92 24.3 0.89 5 11.9 0.27 14 271.3 28.24
8 13.38 92 26.2 0.56 2 14.1 0.24 12 278.6 29.62
9 13.42 88 25.1 0.54 8 13.3 0.31 10 289.6 29.33
10 13.46 92 25.6 0.60 4 12.6 0.45 13 287.5 28.13
11 13.67 97 25.8 0.59 6 12.2 0.25 10 268.0 33.80
12 13.79 88 24.3 0.59 7 13.4 0.40 12 280.2 31.56
13 13.84 87 24.0 0.52 8 13.7 0.37 13 292.5 32.80
14 13.91 76 23.5 0.88 12 13.8 0.35 11 263.2 27.84
15 13.92 83 23.0 0.62 12 14.0 0.39 14 286.0 30.86
16 14.08 84 24.3 0.67 8 15.4 0.28 12 273.0 30.85
17 14.14 96 26.7 0.67 5 13.5 0.31 16 302.2 31.70
18 14.31 98 28.4 0.68 2 11.8 0.28 17 290.7 29.93
19 14.35 90 25.3 0.66 8 14.2 0.35 17 280.4 31.38
20 14.50 86 26.6 0.90 4 12.4 0.27 17 295.5 27.52
Ave 13.33 87 24.5 0.68 6 12.7 0.32 13 279.4 29.46
+/- 0.93 8 1.8 0.12 3 1.4 0.05 2 16.9 2.10
Min 11.16 71 21.2 0.52 2 9.3 0.24 9 231.7 25.60
Max 14.50 98 28.4 0.90 12 15.4 0.45 17 311.4 33.80
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, 1316 upper limits, 1498 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn
Chemical shift list "at3g51030_unfold.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_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.prot" read, 1247 chemical shifts.
- candid:loadlists: read peaks c13no_edit.peaks append
Peak list "c13no_edit.peaks" read, 2700 peaks, 1605 assignments.
- candid:loadlists: read prot at3g51030_unfold.prot unknown=warn append
Chemical shift list "at3g51030_unfold.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 : 9
with one assignment possibility : 92
with multiple assignment possibilities : 873
with given assignment possibilities : 0
with unique volume contribution : 955
with multiple volume contributions : 0
eliminated by violation filter : 10
Peaks:
selected : 1103
without assignment : 140
with assignment : 963
with unique assignment : 963
with multiple assignment : 0
with reference assignment : 129
with identical reference assignment : 129
with compatible reference assignment : 0
with incompatible reference assignment : 0
with additional reference assignment : 0
with additional assignment : 834
Atoms with eliminated volume contribution > 2.5:
HN ASN 28 2.7
HN GLU- 29 3.0
HN ALA 34 2.9
HN ASP- 44 3.1
HA PHE 45 4.0
HN ALA 61 2.9
HN LEU 73 4.1
HN LYS+ 74 2.9
HN LEU 80 3.9
HN LYS+ 102 6.5
Peaks:
selected : 2700
with diagonal assignment : 460
without assignment possibility : 33
with one assignment possibility : 225
with multiple assignment possibilities : 1982
with given assignment possibilities : 0
with unique volume contribution : 2201
with multiple volume contributions : 0
eliminated by violation filter : 6
Peaks:
selected : 2700
without assignment : 186
with assignment : 2514
with unique assignment : 2514
with multiple assignment : 0
with reference assignment : 1605
with identical reference assignment : 1585
with compatible reference assignment : 0
with incompatible reference assignment : 20
with additional reference assignment : 0
with additional assignment : 909
Atoms with eliminated volume contribution > 2.5:
HA ALA 20 3.0
HA HIS 22 2.7
HA ASN 28 2.6
QD2 LEU 40 5.2
QG2 VAL 41 2.6
QG2 ILE 56 2.6
QG1 ILE 56 2.9
HA ALA 61 2.8
QD1 LEU 73 3.0
HA THR 77 3.0
QB ALA 84 3.4
HB ILE 89 2.6
QG2 ILE 89 2.5
HG3 MET 96 2.8
QD1 LEU 104 2.6
QG2 VAL 107 3.9
Peaks:
selected : 244
with diagonal assignment : 32
without assignment possibility : 9
with one assignment possibility : 34
with multiple assignment possibilities : 169
with given assignment possibilities : 0
with unique volume contribution : 202
with multiple volume contributions : 0
eliminated by violation filter : 1
Peaks:
selected : 244
without assignment : 38
with assignment : 206
with unique assignment : 206
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 : 174
Atoms with eliminated volume contribution > 2.5:
HD1 TRP 87 2.6
QE PHE 95 2.9
- 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 2.81E+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 1.34E+07 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 6.90E+07 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, 917 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 1.58E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=1"
788 upper limits added, 0/2 at lower/upper bound, average 4.20 A.
- candid: write upl n15no-cycle7.upl
Distance constraint file "n15no-cycle7.upl" written, 788 upper limits, 788 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 13 1.6%
3.00-3.99 A: 307 39.0%
4.00-4.99 A: 394 50.0%
5.00-5.99 A: 74 9.4%
6.00- A: 0 0.0%
All: 788 100.0%
- candid: peaks select " ** list=2"
2700 of 4047 peaks, 2700 of 4047 assignments selected.
- candid: write peaks c13no_edit-cycle7.peaks
Peak list "c13no_edit-cycle7.peaks" written, 2700 peaks, 2405 assignments.
- candid: write peaks c13no_edit-cycle7-ref.peaks reference
Peak list "c13no_edit-cycle7-ref.peaks" written, 2700 peaks, 1605 assignments.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 4.57E+06 set for 2252 atoms.
- candid: peaks calibrate " ** list=2"
1945 upper limits added, 39/27 at lower/upper bound, average 3.66 A.
- candid: write upl c13no_edit-cycle7.upl
Distance constraint file "c13no_edit-cycle7.upl" written, 1945 upper limits, 1945 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 265 13.6%
3.00-3.99 A: 1123 57.7%
4.00-4.99 A: 498 25.6%
5.00-5.99 A: 58 3.0%
6.00- A: 0 0.0%
All: 1945 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, 190 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 1.20E+07 set for 2252 atoms.
- candid: peaks calibrate " ** list=3"
158 upper limits added, 0/2 at lower/upper bound, average 4.56 A.
- candid: write upl c13noar-cycle7.upl
Distance constraint file "c13noar-cycle7.upl" written, 158 upper limits, 158 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 21 13.3%
4.00-4.99 A: 106 67.1%
5.00-5.99 A: 31 19.6%
6.00- A: 0 0.0%
All: 158 100.0%
- candid: distance delete
158 distance constraints deleted.
- candid: read upl n15no-cycle7.upl append
Distance constraint file "n15no-cycle7.upl" read, 788 upper limits, 788 assignments.
- candid: read upl c13no_edit-cycle7.upl append
Distance constraint file "c13no_edit-cycle7.upl" read, 1945 upper limits, 1945 assignments.
- candid: distance unique
965 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle7.upl append
Distance constraint file "c13noar-cycle7.upl" read, 158 upper limits, 158 assignments.
- candid: distance unique
62 duplicate distance constraints deleted.
- candid: distance multiple
639 distance constraints deleted.
- candid: write upl cycle7.upl
Distance constraint file "cycle7.upl" written, 1225 upper limits, 1225 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 71 5.8%
3.00-3.99 A: 567 46.3%
4.00-4.99 A: 489 39.9%
5.00-5.99 A: 98 8.0%
6.00- A: 0 0.0%
All: 1225 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, 1225 upper limits, 1225 assignments.
- CANDID:ANNEAL: read aco at3g51030.aco
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 171 constraints for 171 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 23982).
Structure annealed in 35 s, f = 13.4722.
Structure annealed in 35 s, f = 14.4150.
Structure annealed in 36 s, f = 10.7357.
Structure annealed in 36 s, f = 13.0327.
Structure annealed in 35 s, f = 12.2639.
Structure annealed in 35 s, f = 13.3309.
Structure annealed in 36 s, f = 23.9792.
Structure annealed in 35 s, f = 9.59784.
Structure annealed in 36 s, f = 17.0984.
Structure annealed in 37 s, f = 239.911.
Structure annealed in 36 s, f = 10.8274.
Structure annealed in 36 s, f = 14.5386.
Structure annealed in 35 s, f = 17.6809.
Structure annealed in 36 s, f = 17.1335.
Structure annealed in 34 s, f = 12.1520.
Structure annealed in 36 s, f = 48.8088.
Structure annealed in 36 s, f = 14.8272.
Structure annealed in 35 s, f = 10.8263.
Structure annealed in 36 s, f = 11.7410.
Structure annealed in 35 s, f = 13.5825.
Structure annealed in 37 s, f = 10.5377.
Structure annealed in 36 s, f = 40.3125.
Structure annealed in 37 s, f = 300.890.
Structure annealed in 36 s, f = 12.0105.
Structure annealed in 35 s, f = 12.1993.
Structure annealed in 40 s, f = 13.1557.
Structure annealed in 36 s, f = 12.7527.
Structure annealed in 43 s, f = 292.718.
Structure annealed in 35 s, f = 19.2821.
Structure annealed in 36 s, f = 11.5059.
Structure annealed in 35 s, f = 11.1966.
Structure annealed in 36 s, f = 12.2271.
Structure annealed in 35 s, f = 14.5491.
Structure annealed in 44 s, f = 11.8345.
Structure annealed in 36 s, f = 35.7014.
Structure annealed in 45 s, f = 12.4489.
Structure annealed in 35 s, f = 14.1876.
Structure annealed in 35 s, f = 11.5365.
Structure annealed in 36 s, f = 13.1805.
Structure annealed in 36 s, f = 17.5651.
Structure annealed in 46 s, f = 13.9828.
Structure annealed in 48 s, f = 10.5581.
Structure annealed in 35 s, f = 10.6784.
Structure annealed in 36 s, f = 11.8073.
Structure annealed in 36 s, f = 17.5314.
Structure annealed in 36 s, f = 29.4695.
Structure annealed in 48 s, f = 27.2923.
Structure annealed in 48 s, f = 12.7628.
Structure annealed in 35 s, f = 13.7941.
Structure annealed in 36 s, f = 13.4100.
Structure annealed in 36 s, f = 16.5460.
Structure annealed in 36 s, f = 16.1296.
Structure annealed in 35 s, f = 10.9542.
Structure annealed in 48 s, f = 13.4420.
Structure annealed in 35 s, f = 10.3607.
Structure annealed in 36 s, f = 11.6030.
Structure annealed in 36 s, f = 10.7173.
Structure annealed in 49 s, f = 12.4820.
Structure annealed in 35 s, f = 36.0867.
Structure annealed in 36 s, f = 12.3853.
Structure annealed in 35 s, f = 10.2888.
Structure annealed in 36 s, f = 12.5391.
Structure annealed in 49 s, f = 10.9943.
Structure annealed in 50 s, f = 14.5774.
Structure annealed in 35 s, f = 21.7087.
Structure annealed in 36 s, f = 24.7672.
Structure annealed in 35 s, f = 11.8341.
Structure annealed in 36 s, f = 11.5806.
Structure annealed in 49 s, f = 9.81090.
Structure annealed in 36 s, f = 221.650.
Structure annealed in 49 s, f = 10.9338.
Structure annealed in 35 s, f = 12.3940.
Structure annealed in 35 s, f = 11.4644.
Structure annealed in 36 s, f = 31.1932.
Structure annealed in 35 s, f = 13.4429.
Structure annealed in 35 s, f = 11.8573.
Structure annealed in 35 s, f = 12.2586.
Structure annealed in 49 s, f = 16.4533.
Structure annealed in 36 s, f = 10.3277.
Structure annealed in 50 s, f = 10.6682.
Structure annealed in 35 s, f = 11.4559.
Structure annealed in 36 s, f = 12.4294.
Structure annealed in 35 s, f = 10.3967.
Structure annealed in 36 s, f = 10.5745.
Structure annealed in 49 s, f = 10.9267.
Structure annealed in 35 s, f = 16.4524.
Structure annealed in 51 s, f = 10.3602.
Structure annealed in 36 s, f = 13.3743.
Structure annealed in 36 s, f = 12.5382.
Structure annealed in 36 s, f = 21.9184.
Structure annealed in 35 s, f = 10.3170.
Structure annealed in 49 s, f = 16.4630.
Structure annealed in 36 s, f = 17.5713.
Structure annealed in 36 s, f = 10.8649.
Structure annealed in 36 s, f = 13.8233.
Structure annealed in 49 s, f = 11.4136.
Structure annealed in 35 s, f = 25.6005.
Structure annealed in 35 s, f = 15.0578.
Structure annealed in 34 s, f = 16.8802.
Structure annealed in 34 s, f = 33.2115.
100 structures finished in 649 s (6 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 9.60 65 18.0 0.85 3 8.8 0.24 7 212.4 26.80
2 9.81 72 19.7 0.76 1 10.0 0.21 7 229.9 26.11
3 10.29 61 19.1 0.77 3 9.1 0.28 11 250.0 27.15
4 10.32 58 18.5 0.76 3 10.0 0.27 11 242.6 26.78
5 10.33 68 19.4 0.76 5 10.7 0.28 10 247.1 25.98
6 10.36 69 20.2 0.75 4 9.9 0.38 10 260.6 26.15
7 10.36 69 18.9 0.76 3 11.4 0.22 8 241.8 31.04
8 10.40 60 18.3 0.84 3 8.8 0.22 10 231.9 26.35
9 10.54 61 17.9 0.80 6 11.1 0.29 9 236.5 26.58
10 10.56 67 19.4 0.83 1 9.7 0.26 9 266.2 27.21
11 10.57 78 21.1 0.76 2 10.6 0.25 8 251.0 28.34
12 10.67 73 20.4 0.76 3 10.1 0.30 13 271.3 28.46
13 10.68 82 21.4 0.76 4 11.4 0.26 11 244.6 28.09
14 10.72 67 19.2 0.76 2 10.8 0.28 11 247.2 31.65
15 10.74 70 20.5 0.83 5 9.4 0.26 10 215.2 27.30
16 10.83 79 20.6 0.76 1 11.2 0.21 9 264.6 31.07
17 10.83 62 19.4 0.81 2 8.5 0.21 13 264.9 26.23
18 10.86 67 19.1 0.90 5 9.7 0.23 12 248.7 26.16
19 10.93 72 21.8 0.75 3 10.2 0.25 12 248.2 25.06
20 10.93 83 21.2 0.77 2 10.7 0.27 6 247.5 27.73
Ave 10.52 69 19.7 0.79 3 10.1 0.26 10 246.1 27.51
+/- 0.34 7 1.1 0.04 1 0.9 0.04 2 15.3 1.78
Min 9.60 58 17.9 0.75 1 8.5 0.21 6 212.4 25.06
Max 10.93 83 21.8 0.90 6 11.4 0.38 13 271.3 31.65
Overview file "cycle7.ovw" written.
DG coordinate file "cycle7.cor" written, 20 conformers.
cyana>
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
10-Aug-2004 00:23:20