08-Jan-2005 00:35:10
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 "bc019267.seq" read, 67 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID: candid peaks=n15no,c13no,c13noar prot=bc019267 calculation=ANNEAL
======================= Check ========================
- candid: peakcheck peaks=n15no,c13no,c13noar prot=bc019267
------------------------------------------------------------
Peak list : n15no
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- peakcheck: read peaks n15no
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
HZ PHE 41 5.880 6.190 7.630
CB ARG+ 58 36.158 25.200 35.800
HZ PHE 60 5.889 6.190 7.630
HA LEU 66 2.860 3.130 5.790
CE1 HIS 69 141.656 126.600 140.400
NE ARG+ 94 111.868 78.960 89.300
6 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 LEU 54 1.857 1.628 0.229 1
N PHE 60 118.004 118.062 1.045 8
HN PHE 60 8.516 8.516 0.275 10
HB2 PHE 60 2.562 2.570 0.488 5
QE TYR 87 6.952 6.862 0.091 4
5 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
400 1 -0.229 HB3 LEU 54
441 1 0.488 HB2 PHE 60
461 2 0.275 HN PHE 60
461 3 -1.045 N PHE 60
745 1 0.481 HB2 PHE 60
1151 1 -0.089 QE TYR 87
1151 2 -0.091 QE TYR 87
1297 1 -0.089 QE TYR 87
1297 2 -0.091 QE TYR 87
9 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13no
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- peakcheck: read peaks c13no
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HG3 PRO 46 2.045 1.987 0.067 13
HB3 LEU 54 1.857 1.857 0.237 16
HB2 PHE 60 2.562 2.562 0.195 14
CA THR 64 57.728 66.776 9.048 6
QE TYR 87 6.952 6.896 0.161 4
5 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
703 1 0.195 HB2 PHE 60
768 2 -0.067 HG3 PRO 46
835 3 9.024 CA THR 64
837 3 9.048 CA THR 64
907 1 -0.237 HB3 LEU 54
1114 2 -0.191 HB3 LEU 54
1330 2 -0.060 HG3 PRO 46
1331 2 -0.060 HG3 PRO 46
1332 1 -0.054 HG3 PRO 46
1332 2 -0.060 HG3 PRO 46
1333 1 -0.045 HG3 PRO 46
1347 2 -0.187 HB3 LEU 54
1351 1 -0.194 HB3 LEU 54
1416 3 9.024 CA THR 64
1556 1 -0.066 HG3 PRO 46
1766 1 -0.058 HG3 PRO 46
1769 1 -0.058 HG3 PRO 46
1803 1 -0.118 QE TYR 87
1880 3 9.048 CA THR 64
1882 3 9.048 CA THR 64
1893 3 9.048 CA THR 64
1896 1 0.116 HB2 PHE 60
2260 1 -0.161 QE TYR 87
23 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: bc019267
- peakcheck: read prot bc019267 unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- peakcheck: read peaks c13noar
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HG3 PRO 46 2.045 1.973 0.072 1
HB2 PHE 60 2.562 2.760 0.336 3
QE TYR 87 6.952 6.829 0.123 1
3 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
74 1 -0.123 QE TYR 87
98 1 -0.072 HG3 PRO 46
107 1 0.336 HB2 PHE 60
108 1 0.159 HB2 PHE 60
153 1 0.198 HB2 PHE 60
5 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- candid:loadlists: read prot bc019267.prot unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 3033 peaks set.
- candid:loadlists: peaks select none
0 of 3033 peaks, 0 of 3033 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 3033 peaks deleted.
- candid:loadlists: peaks select "! *, *"
3033 of 3033 peaks, 3033 of 3033 assignments selected.
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 2688 of 7777 assignments selected.
- candid:standard: atom calibrate * peaklist=1 dref=4.0
Calibration constant 9.66E+06 set for 1209 atoms.
- candid: peaks calibrate " ** list=1"
583 upper limits added, 0/3 at lower/upper bound, average 3.95 A.
- candid: write upl n15no-cycle1.upl
Distance constraint file "n15no-cycle1.upl" written, 583 upper limits, 2258 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 14 2.4%
3.00-3.99 A: 302 51.8%
4.00-4.99 A: 257 44.1%
5.00-5.99 A: 10 1.7%
6.00- A: 0 0.0%
All: 583 100.0%
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 4583 of 7777 assignments selected.
- candid:standard: atom calibrate * peaklist=2 dref=4.0
Calibration constant 4.93E+06 set for 1209 atoms.
- candid: peaks calibrate " ** list=2"
1056 upper limits added, 24/13 at lower/upper bound, average 3.80 A.
- candid: write upl c13no-cycle1.upl
Distance constraint file "c13no-cycle1.upl" written, 1056 upper limits, 3732 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 129 12.2%
3.00-3.99 A: 515 48.8%
4.00-4.99 A: 378 35.8%
5.00-5.99 A: 34 3.2%
6.00- A: 0 0.0%
All: 1056 100.0%
- candid: peaks select " ** list=3"
227 of 3033 peaks, 506 of 7777 assignments selected.
- candid:standard: atom calibrate * peaklist=3 dref=4.0
Calibration constant 2.78E+06 set for 1209 atoms.
- candid: peaks calibrate " ** list=3"
107 upper limits added, 3/0 at lower/upper bound, average 3.46 A.
- candid: write upl c13noar-cycle1.upl
Distance constraint file "c13noar-cycle1.upl" written, 107 upper limits, 385 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 16 15.0%
3.00-3.99 A: 80 74.8%
4.00-4.99 A: 11 10.3%
5.00-5.99 A: 0 0.0%
6.00- A: 0 0.0%
All: 107 100.0%
- candid: distance delete
385 distance constraints deleted.
- candid: read upl n15no-cycle1.upl append
Distance constraint file "n15no-cycle1.upl" read, 583 upper limits, 2258 assignments.
- candid: read upl c13no-cycle1.upl append
Distance constraint file "c13no-cycle1.upl" read, 1056 upper limits, 3732 assignments.
- candid: distance unique
67 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle1.upl append
Distance constraint file "c13noar-cycle1.upl" read, 107 upper limits, 385 assignments.
- candid: distance unique
8 duplicate distance constraints deleted.
- candid: distance select "*, * levels=4.. multiple=ifall"
212 of 1671 distance constraints, 690 of 6188 assignments selected.
- candid: distance combine support=0.0..10000.0 combination=advanced
212 constraints: 0 unchanged, 212 combined, 0 deleted.
- candid: distance select "*, *"
1671 of 1671 distance constraints, 6920 of 6920 assignments selected.
- candid: distance multiple
472 distance constraints deleted.
- candid: write upl cycle1.upl
Distance constraint file "cycle1.upl" written, 1199 upper limits, 5449 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 87 7.3%
3.00-3.99 A: 642 53.5%
4.00-4.99 A: 443 36.9%
5.00-5.99 A: 27 2.3%
6.00- A: 0 0.0%
All: 1199 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID:ANNEAL: read upl cycle1.upl
Distance constraint file "cycle1.upl" read, 1199 upper limits, 5449 assignments.
- CANDID:ANNEAL: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 43926).
Structure annealed in 31 s, f = 199.425.
Structure annealed in 32 s, f = 174.198.
Structure annealed in 32 s, f = 223.271.
Structure annealed in 31 s, f = 169.296.
Structure annealed in 31 s, f = 177.461.
Structure annealed in 31 s, f = 181.568.
Structure annealed in 32 s, f = 183.546.
Structure annealed in 31 s, f = 162.444.
Structure annealed in 31 s, f = 144.817.
Structure annealed in 31 s, f = 147.721.
Structure annealed in 31 s, f = 156.405.
Structure annealed in 31 s, f = 152.500.
Structure annealed in 32 s, f = 224.171.
Structure annealed in 31 s, f = 189.341.
Structure annealed in 31 s, f = 211.895.
Structure annealed in 31 s, f = 231.533.
Structure annealed in 31 s, f = 174.523.
Structure annealed in 32 s, f = 172.631.
Structure annealed in 32 s, f = 210.934.
Structure annealed in 31 s, f = 177.196.
Structure annealed in 32 s, f = 264.073.
Structure annealed in 31 s, f = 149.374.
Structure annealed in 31 s, f = 173.649.
Structure annealed in 32 s, f = 280.879.
Structure annealed in 31 s, f = 191.861.
Structure annealed in 31 s, f = 195.107.
Structure annealed in 31 s, f = 197.935.
Structure annealed in 31 s, f = 180.664.
Structure annealed in 32 s, f = 201.346.
Structure annealed in 31 s, f = 131.586.
Structure annealed in 31 s, f = 201.643.
Structure annealed in 31 s, f = 269.551.
Structure annealed in 32 s, f = 202.699.
Structure annealed in 32 s, f = 174.477.
Structure annealed in 31 s, f = 183.542.
Structure annealed in 31 s, f = 165.030.
Structure annealed in 31 s, f = 194.956.
Structure annealed in 31 s, f = 135.145.
Structure annealed in 31 s, f = 175.842.
Structure annealed in 31 s, f = 140.124.
Structure annealed in 31 s, f = 215.200.
Structure annealed in 31 s, f = 174.927.
Structure annealed in 31 s, f = 167.021.
Structure annealed in 31 s, f = 198.140.
Structure annealed in 31 s, f = 171.656.
Structure annealed in 32 s, f = 204.817.
Structure annealed in 31 s, f = 184.631.
Structure annealed in 32 s, f = 210.189.
Structure annealed in 31 s, f = 155.051.
Structure annealed in 31 s, f = 194.004.
Structure annealed in 31 s, f = 163.773.
Structure annealed in 31 s, f = 168.417.
Structure annealed in 31 s, f = 170.454.
Structure annealed in 31 s, f = 218.191.
Structure annealed in 32 s, f = 225.047.
Structure annealed in 32 s, f = 196.075.
Structure annealed in 31 s, f = 216.869.
Structure annealed in 31 s, f = 187.129.
Structure annealed in 31 s, f = 197.005.
Structure annealed in 31 s, f = 153.762.
Structure annealed in 31 s, f = 145.417.
Structure annealed in 31 s, f = 183.886.
Structure annealed in 31 s, f = 152.352.
Structure annealed in 31 s, f = 171.699.
Structure annealed in 31 s, f = 182.662.
Structure annealed in 32 s, f = 205.653.
Structure annealed in 32 s, f = 169.766.
Structure annealed in 31 s, f = 188.104.
Structure annealed in 31 s, f = 222.519.
Structure annealed in 32 s, f = 179.070.
Structure annealed in 32 s, f = 211.008.
Structure annealed in 32 s, f = 188.499.
Structure annealed in 31 s, f = 193.583.
Structure annealed in 31 s, f = 169.611.
Structure annealed in 31 s, f = 193.715.
Structure annealed in 32 s, f = 238.426.
Structure annealed in 31 s, f = 189.240.
Structure annealed in 31 s, f = 172.367.
Structure annealed in 31 s, f = 199.277.
Structure annealed in 31 s, f = 155.601.
Structure annealed in 31 s, f = 156.675.
Structure annealed in 31 s, f = 208.043.
Structure annealed in 31 s, f = 141.359.
Structure annealed in 32 s, f = 208.249.
Structure annealed in 31 s, f = 173.686.
Structure annealed in 31 s, f = 148.066.
Structure annealed in 32 s, f = 337.584.
Structure annealed in 31 s, f = 202.329.
Structure annealed in 32 s, f = 178.946.
Structure annealed in 31 s, f = 166.542.
Structure annealed in 32 s, f = 222.533.
Structure annealed in 31 s, f = 237.700.
Structure annealed in 31 s, f = 205.619.
Structure annealed in 31 s, f = 184.385.
Structure annealed in 32 s, f = 182.983.
Structure annealed in 31 s, f = 172.894.
Structure annealed in 31 s, f = 194.728.
Structure annealed in 31 s, f = 183.401.
Structure annealed in 31 s, f = 264.436.
Structure annealed in 31 s, f = 143.699.
100 structures finished in 283 s (2 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
1 131.59 9 127.3 2.34 67 45.4 0.73 30 412.0 28.47
2 135.14 7 128.5 2.13 108 65.3 0.75 31 430.4 28.62
3 140.04 7 129.8 3.02 88 53.5 0.58 32 443.9 28.46
4 141.36 8 124.2 1.76 111 67.6 0.67 31 531.1 52.92
5 143.70 7 125.9 2.70 118 65.8 0.58 30 434.3 24.95
6 144.76 10 122.2 2.97 107 61.1 0.78 33 432.5 32.79
7 145.42 9 118.4 3.14 99 61.8 0.75 22 315.9 27.21
8 147.72 10 127.8 2.83 100 60.5 0.82 27 451.3 43.09
9 148.07 12 123.3 2.52 110 64.0 1.23 29 407.0 33.77
10 149.37 10 116.1 4.43 123 66.0 0.60 30 437.3 26.37
11 152.35 7 123.8 3.12 107 65.7 0.81 36 612.3 34.04
12 152.50 9 125.6 2.78 123 67.5 0.56 28 400.2 32.76
13 153.76 12 121.8 2.82 95 59.1 0.68 34 502.1 28.74
14 155.05 10 120.6 3.21 112 67.2 0.83 21 312.4 24.17
15 155.60 9 122.2 3.04 101 65.2 1.08 25 384.4 30.52
16 156.40 9 136.8 2.22 112 62.5 0.67 27 418.5 35.45
17 156.68 6 128.6 3.10 104 60.4 0.73 34 548.1 39.70
18 162.44 9 147.0 2.43 104 64.8 0.72 26 457.7 35.63
19 163.77 9 138.6 2.51 112 68.3 0.76 33 443.2 34.46
20 165.03 11 134.7 2.75 114 66.5 0.66 37 539.5 48.63
Ave 150.04 9 127.2 2.79 106 62.9 0.75 30 445.7 33.54
+/- 8.86 2 7.2 0.53 12 5.3 0.16 4 71.4 7.43
Min 131.59 6 116.1 1.76 67 45.4 0.56 21 312.4 24.17
Max 165.03 12 147.0 4.43 123 68.3 1.23 37 612.3 52.92
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 bc019267.seq
Sequence file "bc019267.seq" read, 67 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, 1199 upper limits, 5449 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 3033 peaks set.
- candid:loadlists: peaks select none
0 of 3033 peaks, 0 of 3033 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 3033 peaks deleted.
- candid:loadlists: peaks select "! *, *"
3033 of 3033 peaks, 3033 of 3033 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 : 1007
with diagonal assignment : 81
without assignment possibility : 266
with one assignment possibility : 26
with multiple assignment possibilities : 634
with given assignment possibilities : 0
with unique volume contribution : 142
with multiple volume contributions : 518
eliminated by violation filter : 0
Peaks:
selected : 1007
without assignment : 325
with assignment : 682
with unique assignment : 216
with multiple assignment : 466
with reference assignment : 589
with identical reference assignment : 209
with compatible reference assignment : 376
with incompatible reference assignment : 4
with additional reference assignment : 0
with additional assignment : 93
Atoms with eliminated volume contribution > 2.5:
HA ASN 38 3.2
HN PHE 41 2.5
HN ASP- 42 3.1
HN ALA 55 3.0
HA TYR 59 3.5
HN GLU- 85 5.5
HN ALA 95 4.0
HN ALA 96 7.0
HN GLY 97 4.0
HN TYR 101 4.0
Peaks:
selected : 1799
with diagonal assignment : 211
without assignment possibility : 423
with one assignment possibility : 84
with multiple assignment possibilities : 1081
with given assignment possibilities : 0
with unique volume contribution : 326
with multiple volume contributions : 839
eliminated by violation filter : 0
Peaks:
selected : 1799
without assignment : 499
with assignment : 1300
with unique assignment : 461
with multiple assignment : 839
with reference assignment : 1125
with identical reference assignment : 425
with compatible reference assignment : 689
with incompatible reference assignment : 8
with additional reference assignment : 3
with additional assignment : 178
Atoms with eliminated volume contribution > 2.5:
HB3 PRO 37 3.6
HA GLU- 40 5.1
HB2 ASP- 44 3.1
HG3 PRO 46 4.0
HG2 GLU- 93 5.2
HA ALA 96 3.7
Peaks:
selected : 227
with diagonal assignment : 13
without assignment possibility : 98
with one assignment possibility : 18
with multiple assignment possibilities : 98
with given assignment possibilities : 0
with unique volume contribution : 29
with multiple volume contributions : 87
eliminated by violation filter : 0
Peaks:
selected : 227
without assignment : 108
with assignment : 119
with unique assignment : 39
with multiple assignment : 80
with reference assignment : 92
with identical reference assignment : 37
with compatible reference assignment : 51
with incompatible reference assignment : 3
with additional reference assignment : 1
with additional assignment : 28
Atoms with eliminated volume contribution > 2.5:
QD TYR 87 4.0
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 2126 of 6539 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.52E+07 set for 1209 atoms.
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 3955 of 6539 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 1.00E+07 set for 1209 atoms.
- candid: peaks select " ** list=3"
227 of 3033 peaks, 458 of 6539 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.21E+07 set for 1209 atoms.
- candid: peaks unassign **
Assignment of 6539 peaks deleted.
- candid: peaks select **
3033 of 3033 peaks, 3033 of 3033 assignments selected.
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1822 of 5906 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.38E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=1"
572 upper limits added, 0/4 at lower/upper bound, average 4.19 A.
- candid: write upl n15no-cycle2.upl
Distance constraint file "n15no-cycle2.upl" written, 572 upper limits, 1381 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 4 0.7%
3.00-3.99 A: 226 39.5%
4.00-4.99 A: 302 52.8%
5.00-5.99 A: 40 7.0%
6.00- A: 0 0.0%
All: 572 100.0%
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 3637 of 5906 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 9.37E+06 set for 1209 atoms.
- candid: peaks calibrate " ** list=2"
1052 upper limits added, 12/42 at lower/upper bound, average 4.21 A.
- candid: write upl c13no-cycle2.upl
Distance constraint file "c13no-cycle2.upl" written, 1052 upper limits, 2782 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 56 5.3%
3.00-3.99 A: 328 31.2%
4.00-4.99 A: 505 48.0%
5.00-5.99 A: 163 15.5%
6.00- A: 0 0.0%
All: 1052 100.0%
- candid: peaks select " ** list=3"
227 of 3033 peaks, 447 of 5906 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.45E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=3"
106 upper limits added, 0/25 at lower/upper bound, average 4.92 A.
- candid: write upl c13noar-cycle2.upl
Distance constraint file "c13noar-cycle2.upl" written, 106 upper limits, 325 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 0.9%
3.00-3.99 A: 9 8.5%
4.00-4.99 A: 37 34.9%
5.00-5.99 A: 59 55.7%
6.00- A: 0 0.0%
All: 106 100.0%
- candid: distance delete
325 distance constraints deleted.
- candid: read upl n15no-cycle2.upl append
Distance constraint file "n15no-cycle2.upl" read, 572 upper limits, 1381 assignments.
- candid: read upl c13no-cycle2.upl append
Distance constraint file "c13no-cycle2.upl" read, 1052 upper limits, 2782 assignments.
- candid: distance unique
142 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle2.upl append
Distance constraint file "c13noar-cycle2.upl" read, 106 upper limits, 325 assignments.
- candid: distance unique
13 duplicate distance constraints deleted.
- candid: distance select "*, * levels=4.. multiple=ifall"
168 of 1575 distance constraints, 461 of 4259 assignments selected.
- candid: distance combine support=0.0..10000.0 combination=advanced equal
168 constraints: 0 unchanged, 168 combined, 0 deleted.
- candid: distance select "*, *"
1575 of 1575 distance constraints, 4720 of 4720 assignments selected.
- candid: distance multiple
529 distance constraints deleted.
- candid: write upl cycle2.upl
Distance constraint file "cycle2.upl" written, 1046 upper limits, 3544 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 30 2.9%
3.00-3.99 A: 294 28.1%
4.00-4.99 A: 569 54.4%
5.00-5.99 A: 152 14.5%
6.00- A: 0 0.0%
All: 1046 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID:ANNEAL: read upl cycle2.upl
Distance constraint file "cycle2.upl" read, 1046 upper limits, 3544 assignments.
- CANDID:ANNEAL: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 43926).
Structure annealed in 22 s, f = 41.8102.
Structure annealed in 22 s, f = 41.1127.
Structure annealed in 23 s, f = 39.2730.
Structure annealed in 23 s, f = 34.7566.
Structure annealed in 23 s, f = 34.8377.
Structure annealed in 23 s, f = 62.7743.
Structure annealed in 23 s, f = 69.3209.
Structure annealed in 23 s, f = 35.9667.
Structure annealed in 22 s, f = 45.2619.
Structure annealed in 22 s, f = 43.8971.
Structure annealed in 23 s, f = 49.2737.
Structure annealed in 23 s, f = 69.5347.
Structure annealed in 23 s, f = 44.9346.
Structure annealed in 22 s, f = 35.9663.
Structure annealed in 23 s, f = 51.0478.
Structure annealed in 23 s, f = 47.9429.
Structure annealed in 22 s, f = 40.0699.
Structure annealed in 23 s, f = 48.4432.
Structure annealed in 23 s, f = 81.3242.
Structure annealed in 23 s, f = 64.0730.
Structure annealed in 23 s, f = 43.4601.
Structure annealed in 22 s, f = 54.2042.
Structure annealed in 23 s, f = 29.3493.
Structure annealed in 22 s, f = 35.6765.
Structure annealed in 22 s, f = 36.6695.
Structure annealed in 23 s, f = 39.5483.
Structure annealed in 23 s, f = 44.3549.
Structure annealed in 23 s, f = 45.2916.
Structure annealed in 23 s, f = 56.9474.
Structure annealed in 23 s, f = 51.5419.
Structure annealed in 22 s, f = 39.0480.
Structure annealed in 23 s, f = 54.7904.
Structure annealed in 23 s, f = 46.0758.
Structure annealed in 23 s, f = 48.3618.
Structure annealed in 22 s, f = 38.5674.
Structure annealed in 23 s, f = 66.5848.
Structure annealed in 23 s, f = 46.2339.
Structure annealed in 23 s, f = 39.3835.
Structure annealed in 23 s, f = 58.8890.
Structure annealed in 22 s, f = 35.1015.
Structure annealed in 23 s, f = 84.0520.
Structure annealed in 23 s, f = 56.7139.
Structure annealed in 23 s, f = 51.0820.
Structure annealed in 23 s, f = 60.6970.
Structure annealed in 23 s, f = 45.5829.
Structure annealed in 22 s, f = 41.9195.
Structure annealed in 22 s, f = 36.9022.
Structure annealed in 23 s, f = 53.8409.
Structure annealed in 22 s, f = 42.5718.
Structure annealed in 23 s, f = 39.0596.
Structure annealed in 23 s, f = 39.1706.
Structure annealed in 23 s, f = 47.2966.
Structure annealed in 23 s, f = 46.7955.
Structure annealed in 23 s, f = 69.8671.
Structure annealed in 23 s, f = 62.0671.
Structure annealed in 23 s, f = 60.5172.
Structure annealed in 23 s, f = 45.1006.
Structure annealed in 23 s, f = 45.5664.
Structure annealed in 23 s, f = 52.4697.
Structure annealed in 23 s, f = 63.5550.
Structure annealed in 22 s, f = 52.8498.
Structure annealed in 23 s, f = 37.9944.
Structure annealed in 23 s, f = 68.2946.
Structure annealed in 23 s, f = 48.8107.
Structure annealed in 23 s, f = 33.9677.
Structure annealed in 23 s, f = 42.6857.
Structure annealed in 23 s, f = 45.7730.
Structure annealed in 23 s, f = 37.5664.
Structure annealed in 23 s, f = 50.9559.
Structure annealed in 23 s, f = 59.0812.
Structure annealed in 22 s, f = 38.4704.
Structure annealed in 23 s, f = 36.7479.
Structure annealed in 22 s, f = 57.2985.
Structure annealed in 23 s, f = 35.2533.
Structure annealed in 22 s, f = 34.9701.
Structure annealed in 23 s, f = 41.1037.
Structure annealed in 23 s, f = 41.7568.
Structure annealed in 23 s, f = 47.5287.
Structure annealed in 22 s, f = 36.4291.
Structure annealed in 23 s, f = 57.9611.
Structure annealed in 23 s, f = 41.6941.
Structure annealed in 23 s, f = 71.3388.
Structure annealed in 23 s, f = 48.0700.
Structure annealed in 23 s, f = 51.9030.
Structure annealed in 22 s, f = 70.3845.
Structure annealed in 23 s, f = 68.3377.
Structure annealed in 22 s, f = 35.6772.
Structure annealed in 23 s, f = 48.2043.
Structure annealed in 23 s, f = 57.0494.
Structure annealed in 23 s, f = 41.9366.
Structure annealed in 23 s, f = 53.1924.
Structure annealed in 23 s, f = 56.6620.
Structure annealed in 23 s, f = 62.4316.
Structure annealed in 22 s, f = 41.6479.
Structure annealed in 23 s, f = 41.4385.
Structure annealed in 22 s, f = 40.3084.
Structure annealed in 22 s, f = 45.2765.
Structure annealed in 22 s, f = 53.2900.
Structure annealed in 23 s, f = 37.8479.
Structure annealed in 23 s, f = 43.6839.
100 structures finished in 205 s (2 s/structure).
- CANDID:ANNEAL: overview cycle2 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 29.35 7 39.8 1.64 15 18.9 0.45 12 153.7 11.11
2 33.97 9 46.5 1.33 19 20.4 0.54 16 213.8 14.96
3 34.76 10 43.8 1.57 16 19.6 0.36 19 227.9 14.55
4 34.84 6 42.9 1.40 29 25.5 0.51 17 247.8 25.77
5 34.97 5 45.2 2.00 22 21.2 0.35 14 172.0 16.31
6 35.10 7 41.6 1.43 26 21.2 0.51 16 235.2 32.53
7 35.25 7 49.0 1.18 29 26.0 0.63 14 219.8 18.06
8 35.68 8 42.2 1.73 20 21.5 0.56 25 288.9 21.95
9 35.68 7 44.1 1.24 27 22.9 0.44 20 300.0 33.22
10 35.97 7 43.2 1.60 29 22.4 0.56 19 243.0 16.50
11 35.97 10 44.2 1.53 27 23.6 0.47 16 191.1 12.50
12 36.43 9 45.4 1.44 22 21.6 0.34 26 274.5 15.02
13 36.67 10 44.8 1.64 17 19.2 0.60 21 286.8 32.16
14 36.75 9 47.8 1.39 26 24.1 0.46 25 234.3 13.08
15 36.90 7 41.9 1.70 23 24.5 0.55 28 305.5 24.31
16 37.57 9 45.9 1.50 30 23.7 0.50 19 245.0 34.56
17 37.85 9 45.4 1.41 19 21.8 0.65 24 289.6 28.89
18 37.99 9 46.4 1.39 36 25.8 0.51 22 254.3 19.79
19 38.47 8 43.4 1.82 24 20.8 0.63 17 245.2 31.69
20 38.56 11 43.0 1.60 35 25.2 0.46 18 220.4 19.01
Ave 35.94 8 44.3 1.53 25 22.5 0.50 19 242.4 21.80
+/- 1.98 2 2.2 0.19 6 2.2 0.09 4 40.3 7.72
Min 29.35 5 39.8 1.18 15 18.9 0.34 12 153.7 11.11
Max 38.56 11 49.0 2.00 36 26.0 0.65 28 305.5 34.56
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 bc019267.seq
Sequence file "bc019267.seq" read, 67 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, 1046 upper limits, 3544 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 3033 peaks set.
- candid:loadlists: peaks select none
0 of 3033 peaks, 0 of 3033 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 3033 peaks deleted.
- candid:loadlists: peaks select "! *, *"
3033 of 3033 peaks, 3033 of 3033 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 : 1007
with diagonal assignment : 81
without assignment possibility : 266
with one assignment possibility : 26
with multiple assignment possibilities : 634
with given assignment possibilities : 0
with unique volume contribution : 363
with multiple volume contributions : 297
eliminated by violation filter : 0
Peaks:
selected : 1007
without assignment : 326
with assignment : 681
with unique assignment : 431
with multiple assignment : 250
with reference assignment : 589
with identical reference assignment : 400
with compatible reference assignment : 183
with incompatible reference assignment : 5
with additional reference assignment : 1
with additional assignment : 93
Atoms with eliminated volume contribution > 2.5:
HN ASP- 36 3.0
HN PHE 41 3.0
HN GLY 48 2.6
HN ALA 55 3.0
HA TYR 59 3.0
HN GLU- 85 5.7
HN GLU- 93 2.9
HN ARG+ 94 3.0
HN ALA 96 7.0
HN GLY 97 3.1
HN TYR 101 5.0
Peaks:
selected : 1799
with diagonal assignment : 211
without assignment possibility : 423
with one assignment possibility : 84
with multiple assignment possibilities : 1081
with given assignment possibilities : 0
with unique volume contribution : 678
with multiple volume contributions : 487
eliminated by violation filter : 0
Peaks:
selected : 1799
without assignment : 493
with assignment : 1306
with unique assignment : 811
with multiple assignment : 495
with reference assignment : 1125
with identical reference assignment : 737
with compatible reference assignment : 373
with incompatible reference assignment : 13
with additional reference assignment : 2
with additional assignment : 183
Atoms with eliminated volume contribution > 2.5:
HG3 ARG+ 71 2.5
HA GLN 89 2.7
QB ALA 92 2.7
HG2 GLU- 93 4.8
HA ALA 96 3.8
Peaks:
selected : 227
with diagonal assignment : 13
without assignment possibility : 98
with one assignment possibility : 18
with multiple assignment possibilities : 98
with given assignment possibilities : 0
with unique volume contribution : 45
with multiple volume contributions : 71
eliminated by violation filter : 0
Peaks:
selected : 227
without assignment : 106
with assignment : 121
with unique assignment : 55
with multiple assignment : 66
with reference assignment : 92
with identical reference assignment : 49
with compatible reference assignment : 38
with incompatible reference assignment : 5
with additional reference assignment : 0
with additional assignment : 29
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1381 of 4348 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.61E+07 set for 1209 atoms.
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2629 of 4348 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 9.88E+06 set for 1209 atoms.
- candid: peaks select " ** list=3"
227 of 3033 peaks, 338 of 4348 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.58E+07 set for 1209 atoms.
- candid: peaks unassign **
Assignment of 4348 peaks deleted.
- candid: peaks select **
3033 of 3033 peaks, 3033 of 3033 assignments selected.
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1308 of 4154 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.33E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=1"
566 upper limits added, 0/3 at lower/upper bound, average 4.16 A.
- candid: write upl n15no-cycle3.upl
Distance constraint file "n15no-cycle3.upl" written, 566 upper limits, 861 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 5 0.9%
3.00-3.99 A: 236 41.7%
4.00-4.99 A: 292 51.6%
5.00-5.99 A: 33 5.8%
6.00- A: 0 0.0%
All: 566 100.0%
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2513 of 4154 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 8.57E+06 set for 1209 atoms.
- candid: peaks calibrate " ** list=2"
1041 upper limits added, 14/30 at lower/upper bound, average 4.15 A.
- candid: write upl c13no-cycle3.upl
Distance constraint file "c13no-cycle3.upl" written, 1041 upper limits, 1647 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 67 6.4%
3.00-3.99 A: 353 33.9%
4.00-4.99 A: 491 47.2%
5.00-5.99 A: 130 12.5%
6.00- A: 0 0.0%
All: 1041 100.0%
- candid: peaks select " ** list=3"
227 of 3033 peaks, 333 of 4154 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.58E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=3"
105 upper limits added, 0/28 at lower/upper bound, average 4.95 A.
- candid: write upl c13noar-cycle3.upl
Distance constraint file "c13noar-cycle3.upl" written, 105 upper limits, 210 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 1.0%
3.00-3.99 A: 9 8.6%
4.00-4.99 A: 36 34.3%
5.00-5.99 A: 59 56.2%
6.00- A: 0 0.0%
All: 105 100.0%
- candid: distance delete
210 distance constraints deleted.
- candid: read upl n15no-cycle3.upl append
Distance constraint file "n15no-cycle3.upl" read, 566 upper limits, 861 assignments.
- candid: read upl c13no-cycle3.upl append
Distance constraint file "c13no-cycle3.upl" read, 1041 upper limits, 1647 assignments.
- candid: distance unique
331 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle3.upl append
Distance constraint file "c13noar-cycle3.upl" read, 105 upper limits, 210 assignments.
- candid: distance unique
20 duplicate distance constraints deleted.
- candid: distance multiple
426 distance constraints deleted.
- candid: write upl cycle3.upl
Distance constraint file "cycle3.upl" written, 935 upper limits, 1680 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 22 2.4%
3.00-3.99 A: 255 27.3%
4.00-4.99 A: 489 52.3%
5.00-5.99 A: 169 18.1%
6.00- A: 0 0.0%
All: 935 100.0%
- 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID:ANNEAL: read upl cycle3.upl
Distance constraint file "cycle3.upl" read, 935 upper limits, 1680 assignments.
- CANDID:ANNEAL: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 43926).
Structure annealed in 17 s, f = 49.2308.
Structure annealed in 17 s, f = 48.0240.
Structure annealed in 17 s, f = 79.4317.
Structure annealed in 17 s, f = 66.2522.
Structure annealed in 17 s, f = 91.0460.
Structure annealed in 17 s, f = 43.9686.
Structure annealed in 17 s, f = 40.1086.
Structure annealed in 17 s, f = 45.5104.
Structure annealed in 17 s, f = 42.6429.
Structure annealed in 17 s, f = 47.7792.
Structure annealed in 17 s, f = 42.6580.
Structure annealed in 17 s, f = 77.1369.
Structure annealed in 17 s, f = 69.4536.
Structure annealed in 17 s, f = 110.373.
Structure annealed in 17 s, f = 56.4254.
Structure annealed in 17 s, f = 94.6111.
Structure annealed in 17 s, f = 49.6130.
Structure annealed in 17 s, f = 59.2724.
Structure annealed in 17 s, f = 37.0516.
Structure annealed in 17 s, f = 60.5368.
Structure annealed in 17 s, f = 64.5226.
Structure annealed in 17 s, f = 65.5874.
Structure annealed in 18 s, f = 105.443.
Structure annealed in 17 s, f = 47.2131.
Structure annealed in 17 s, f = 48.5265.
Structure annealed in 17 s, f = 40.2599.
Structure annealed in 17 s, f = 46.3951.
Structure annealed in 17 s, f = 52.2495.
Structure annealed in 17 s, f = 62.1677.
Structure annealed in 17 s, f = 40.2910.
Structure annealed in 17 s, f = 44.7496.
Structure annealed in 17 s, f = 65.6324.
Structure annealed in 17 s, f = 70.9870.
Structure annealed in 17 s, f = 54.7956.
Structure annealed in 17 s, f = 44.6828.
Structure annealed in 17 s, f = 74.9061.
Structure annealed in 17 s, f = 93.9427.
Structure annealed in 17 s, f = 57.8708.
Structure annealed in 18 s, f = 97.4219.
Structure annealed in 17 s, f = 36.0321.
Structure annealed in 17 s, f = 139.516.
Structure annealed in 17 s, f = 38.4906.
Structure annealed in 17 s, f = 53.2897.
Structure annealed in 17 s, f = 85.6391.
Structure annealed in 17 s, f = 67.5839.
Structure annealed in 17 s, f = 48.7259.
Structure annealed in 17 s, f = 65.9443.
Structure annealed in 17 s, f = 41.0074.
Structure annealed in 17 s, f = 56.6896.
Structure annealed in 17 s, f = 46.6422.
Structure annealed in 17 s, f = 42.7304.
Structure annealed in 17 s, f = 41.5589.
Structure annealed in 17 s, f = 55.9857.
Structure annealed in 17 s, f = 57.3583.
Structure annealed in 17 s, f = 65.9483.
Structure annealed in 17 s, f = 51.7813.
Structure annealed in 17 s, f = 63.6098.
Structure annealed in 18 s, f = 91.9155.
Structure annealed in 17 s, f = 58.0464.
Structure annealed in 17 s, f = 66.8587.
Structure annealed in 17 s, f = 35.9638.
Structure annealed in 17 s, f = 43.6824.
Structure annealed in 17 s, f = 62.1415.
Structure annealed in 17 s, f = 40.0721.
Structure annealed in 17 s, f = 34.8716.
Structure annealed in 17 s, f = 66.8730.
Structure annealed in 18 s, f = 87.5393.
Structure annealed in 17 s, f = 57.1931.
Structure annealed in 17 s, f = 42.5560.
Structure annealed in 18 s, f = 51.0772.
Structure annealed in 17 s, f = 62.6295.
Structure annealed in 17 s, f = 46.2551.
Structure annealed in 17 s, f = 41.9942.
Structure annealed in 17 s, f = 66.3778.
Structure annealed in 17 s, f = 70.8224.
Structure annealed in 17 s, f = 46.0139.
Structure annealed in 18 s, f = 72.5732.
Structure annealed in 17 s, f = 64.2048.
Structure annealed in 17 s, f = 50.9090.
Structure annealed in 17 s, f = 54.2179.
Structure annealed in 17 s, f = 73.6917.
Structure annealed in 17 s, f = 87.2245.
Structure annealed in 17 s, f = 56.0475.
Structure annealed in 17 s, f = 50.7615.
Structure annealed in 17 s, f = 69.2210.
Structure annealed in 17 s, f = 44.9156.
Structure annealed in 17 s, f = 88.9868.
Structure annealed in 17 s, f = 65.1720.
Structure annealed in 17 s, f = 47.5899.
Structure annealed in 17 s, f = 58.0580.
Structure annealed in 17 s, f = 109.505.
Structure annealed in 17 s, f = 53.6206.
Structure annealed in 17 s, f = 58.3172.
Structure annealed in 17 s, f = 36.8034.
Structure annealed in 17 s, f = 58.2777.
Structure annealed in 17 s, f = 42.1674.
Structure annealed in 15 s, f = 68.4579.
Structure annealed in 17 s, f = 33.8052.
Structure annealed in 15 s, f = 41.4598.
Structure annealed in 17 s, f = 65.5589.
100 structures finished in 156 s (1 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 33.81 16 45.5 1.32 37 28.1 0.46 16 181.5 14.94
2 34.87 22 46.2 1.25 32 26.5 0.45 17 198.1 21.07
3 35.96 20 48.5 1.34 31 29.0 0.53 16 199.6 11.94
4 36.03 18 48.3 1.67 38 28.9 0.37 16 207.9 19.26
5 36.80 19 46.4 1.19 34 28.1 0.58 16 196.4 17.15
6 37.05 16 47.6 1.24 39 29.5 0.44 18 200.7 16.11
7 38.49 19 46.3 1.28 38 27.7 0.44 18 251.2 20.69
8 40.07 22 49.7 1.25 39 30.0 0.48 20 221.0 15.47
9 40.11 20 48.1 2.08 45 28.1 0.40 21 231.1 17.86
10 40.26 21 48.4 1.66 38 30.9 0.60 20 211.3 18.03
11 40.29 18 50.5 1.71 41 32.6 0.55 19 194.5 15.87
12 41.01 21 49.7 1.18 36 28.4 0.42 20 273.3 27.10
13 41.46 23 49.6 1.52 40 28.8 0.59 18 251.1 26.13
14 41.56 23 52.8 1.18 37 29.7 0.47 22 254.1 20.20
15 41.99 18 50.8 1.94 41 31.0 0.61 23 232.5 16.99
16 42.17 19 48.1 1.77 44 30.5 0.49 17 227.4 18.92
17 42.56 23 50.2 1.84 37 30.0 0.57 16 209.5 19.90
18 42.64 19 47.9 1.31 50 33.1 0.51 20 247.4 21.12
19 42.66 24 51.0 1.35 36 25.7 0.60 17 223.6 18.21
20 42.73 17 51.2 1.33 48 32.7 0.56 19 244.1 18.37
Ave 39.63 20 48.8 1.47 39 29.5 0.51 18 222.8 18.77
+/- 2.81 2 1.9 0.27 5 1.9 0.07 2 24.2 3.44
Min 33.81 16 45.5 1.18 31 25.7 0.37 16 181.5 11.94
Max 42.73 24 52.8 2.08 50 33.1 0.61 23 273.3 27.10
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 bc019267.seq
Sequence file "bc019267.seq" read, 67 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, 935 upper limits, 1680 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 3033 peaks set.
- candid:loadlists: peaks select none
0 of 3033 peaks, 0 of 3033 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 3033 peaks deleted.
- candid:loadlists: peaks select "! *, *"
3033 of 3033 peaks, 3033 of 3033 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 : 1007
with diagonal assignment : 81
without assignment possibility : 266
with one assignment possibility : 26
with multiple assignment possibilities : 634
with given assignment possibilities : 0
with unique volume contribution : 386
with multiple volume contributions : 274
eliminated by violation filter : 0
Peaks:
selected : 1007
without assignment : 329
with assignment : 678
with unique assignment : 446
with multiple assignment : 232
with reference assignment : 589
with identical reference assignment : 402
with compatible reference assignment : 179
with incompatible reference assignment : 5
with additional reference assignment : 3
with additional assignment : 92
Atoms with eliminated volume contribution > 2.5:
HN ASP- 36 3.0
HN PHE 41 2.6
HN ALA 55 3.0
HA TYR 59 3.9
HN LYS+ 77 2.6
HN GLU- 85 7.9
HN ARG+ 94 3.0
HN ALA 96 7.0
HN GLY 97 3.1
HN TYR 101 5.0
Peaks:
selected : 1799
with diagonal assignment : 211
without assignment possibility : 423
with one assignment possibility : 84
with multiple assignment possibilities : 1081
with given assignment possibilities : 0
with unique volume contribution : 734
with multiple volume contributions : 431
eliminated by violation filter : 0
Peaks:
selected : 1799
without assignment : 491
with assignment : 1308
with unique assignment : 864
with multiple assignment : 444
with reference assignment : 1125
with identical reference assignment : 769
with compatible reference assignment : 336
with incompatible reference assignment : 18
with additional reference assignment : 2
with additional assignment : 185
Atoms with eliminated volume contribution > 2.5:
HA GLU- 40 4.6
HG3 PRO 46 2.6
HB3 ARG+ 78 2.6
HG2 GLU- 93 5.0
HA ALA 96 2.8
Peaks:
selected : 227
with diagonal assignment : 13
without assignment possibility : 98
with one assignment possibility : 18
with multiple assignment possibilities : 98
with given assignment possibilities : 0
with unique volume contribution : 56
with multiple volume contributions : 60
eliminated by violation filter : 0
Peaks:
selected : 227
without assignment : 105
with assignment : 122
with unique assignment : 65
with multiple assignment : 57
with reference assignment : 92
with identical reference assignment : 51
with compatible reference assignment : 36
with incompatible reference assignment : 5
with additional reference assignment : 0
with additional assignment : 30
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1332 of 4116 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.72E+07 set for 1209 atoms.
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2467 of 4116 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 9.61E+06 set for 1209 atoms.
- candid: peaks select " ** list=3"
227 of 3033 peaks, 317 of 4116 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.34E+07 set for 1209 atoms.
- candid: peaks unassign **
Assignment of 4116 peaks deleted.
- candid: peaks select **
3033 of 3033 peaks, 3033 of 3033 assignments selected.
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1287 of 3972 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.25E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=1"
559 upper limits added, 0/3 at lower/upper bound, average 4.11 A.
- candid: write upl n15no-cycle4.upl
Distance constraint file "n15no-cycle4.upl" written, 559 upper limits, 833 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 5 0.9%
3.00-3.99 A: 240 42.9%
4.00-4.99 A: 285 51.0%
5.00-5.99 A: 29 5.2%
6.00- A: 0 0.0%
All: 559 100.0%
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2377 of 3972 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 7.76E+06 set for 1209 atoms.
- candid: peaks calibrate " ** list=2"
1030 upper limits added, 13/26 at lower/upper bound, average 4.09 A.
- candid: write upl c13no-cycle4.upl
Distance constraint file "c13no-cycle4.upl" written, 1030 upper limits, 1500 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 70 6.8%
3.00-3.99 A: 373 36.2%
4.00-4.99 A: 482 46.8%
5.00-5.99 A: 105 10.2%
6.00- A: 0 0.0%
All: 1030 100.0%
- candid: peaks select " ** list=3"
227 of 3033 peaks, 308 of 3972 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.81E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=3"
103 upper limits added, 0/11 at lower/upper bound, average 4.71 A.
- candid: write upl c13noar-cycle4.upl
Distance constraint file "c13noar-cycle4.upl" written, 103 upper limits, 183 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 1.0%
3.00-3.99 A: 12 11.7%
4.00-4.99 A: 52 50.5%
5.00-5.99 A: 38 36.9%
6.00- A: 0 0.0%
All: 103 100.0%
- candid: distance delete
183 distance constraints deleted.
- candid: read upl n15no-cycle4.upl append
Distance constraint file "n15no-cycle4.upl" read, 559 upper limits, 833 assignments.
- candid: read upl c13no-cycle4.upl append
Distance constraint file "c13no-cycle4.upl" read, 1030 upper limits, 1500 assignments.
- candid: distance unique
342 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle4.upl append
Distance constraint file "c13noar-cycle4.upl" read, 103 upper limits, 183 assignments.
- candid: distance unique
21 duplicate distance constraints deleted.
- candid: distance multiple
401 distance constraints deleted.
- candid: write upl cycle4.upl
Distance constraint file "cycle4.upl" written, 928 upper limits, 1534 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 23 2.5%
3.00-3.99 A: 271 29.2%
4.00-4.99 A: 498 53.7%
5.00-5.99 A: 136 14.7%
6.00- A: 0 0.0%
All: 928 100.0%
- 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID:ANNEAL: read upl cycle4.upl
Distance constraint file "cycle4.upl" read, 928 upper limits, 1534 assignments.
- CANDID:ANNEAL: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 43926).
Structure annealed in 17 s, f = 25.7698.
Structure annealed in 17 s, f = 40.0257.
Structure annealed in 17 s, f = 33.2997.
Structure annealed in 17 s, f = 37.3256.
Structure annealed in 17 s, f = 29.9223.
Structure annealed in 17 s, f = 81.5067.
Structure annealed in 17 s, f = 22.9354.
Structure annealed in 17 s, f = 31.3030.
Structure annealed in 17 s, f = 34.7709.
Structure annealed in 17 s, f = 62.9621.
Structure annealed in 17 s, f = 32.2397.
Structure annealed in 17 s, f = 22.8109.
Structure annealed in 17 s, f = 30.5027.
Structure annealed in 17 s, f = 57.2702.
Structure annealed in 16 s, f = 27.9555.
Structure annealed in 17 s, f = 92.5873.
Structure annealed in 17 s, f = 67.7302.
Structure annealed in 17 s, f = 23.6351.
Structure annealed in 17 s, f = 23.8965.
Structure annealed in 17 s, f = 24.0563.
Structure annealed in 17 s, f = 30.7786.
Structure annealed in 17 s, f = 89.4471.
Structure annealed in 17 s, f = 71.6450.
Structure annealed in 17 s, f = 25.2321.
Structure annealed in 17 s, f = 32.7005.
Structure annealed in 16 s, f = 22.4898.
Structure annealed in 17 s, f = 65.7319.
Structure annealed in 17 s, f = 24.6335.
Structure annealed in 17 s, f = 25.7839.
Structure annealed in 17 s, f = 35.2302.
Structure annealed in 17 s, f = 31.2595.
Structure annealed in 17 s, f = 27.3634.
Structure annealed in 17 s, f = 29.0240.
Structure annealed in 17 s, f = 27.2666.
Structure annealed in 17 s, f = 28.0644.
Structure annealed in 17 s, f = 40.9989.
Structure annealed in 17 s, f = 26.1631.
Structure annealed in 17 s, f = 35.5532.
Structure annealed in 17 s, f = 30.7802.
Structure annealed in 17 s, f = 29.5720.
Structure annealed in 17 s, f = 34.0742.
Structure annealed in 17 s, f = 30.9841.
Structure annealed in 17 s, f = 68.1278.
Structure annealed in 17 s, f = 29.0023.
Structure annealed in 17 s, f = 33.3459.
Structure annealed in 17 s, f = 27.3422.
Structure annealed in 17 s, f = 85.9947.
Structure annealed in 17 s, f = 30.5434.
Structure annealed in 17 s, f = 27.1483.
Structure annealed in 17 s, f = 30.8316.
Structure annealed in 17 s, f = 72.6104.
Structure annealed in 17 s, f = 77.4732.
Structure annealed in 17 s, f = 32.2543.
Structure annealed in 17 s, f = 115.387.
Structure annealed in 17 s, f = 36.9162.
Structure annealed in 17 s, f = 21.7713.
Structure annealed in 17 s, f = 33.8262.
Structure annealed in 17 s, f = 29.6162.
Structure annealed in 17 s, f = 26.7358.
Structure annealed in 17 s, f = 34.8499.
Structure annealed in 17 s, f = 28.4378.
Structure annealed in 17 s, f = 25.9002.
Structure annealed in 17 s, f = 32.5951.
Structure annealed in 17 s, f = 25.6384.
Structure annealed in 17 s, f = 24.4045.
Structure annealed in 17 s, f = 66.1487.
Structure annealed in 17 s, f = 23.6775.
Structure annealed in 17 s, f = 27.7675.
Structure annealed in 17 s, f = 31.5801.
Structure annealed in 17 s, f = 77.8037.
Structure annealed in 17 s, f = 43.1312.
Structure annealed in 17 s, f = 36.1646.
Structure annealed in 17 s, f = 30.6970.
Structure annealed in 17 s, f = 27.3393.
Structure annealed in 17 s, f = 62.5830.
Structure annealed in 17 s, f = 26.9539.
Structure annealed in 17 s, f = 32.6720.
Structure annealed in 17 s, f = 27.7666.
Structure annealed in 17 s, f = 27.3204.
Structure annealed in 17 s, f = 39.1087.
Structure annealed in 17 s, f = 22.7660.
Structure annealed in 17 s, f = 34.8310.
Structure annealed in 17 s, f = 35.2920.
Structure annealed in 17 s, f = 20.9363.
Structure annealed in 17 s, f = 28.8385.
Structure annealed in 17 s, f = 32.1147.
Structure annealed in 17 s, f = 28.6801.
Structure annealed in 17 s, f = 31.3518.
Structure annealed in 17 s, f = 57.4339.
Structure annealed in 17 s, f = 29.5586.
Structure annealed in 17 s, f = 24.7834.
Structure annealed in 17 s, f = 73.5519.
Structure annealed in 17 s, f = 25.3577.
Structure annealed in 17 s, f = 33.4870.
Structure annealed in 17 s, f = 22.6962.
Structure annealed in 17 s, f = 28.7882.
Structure annealed in 17 s, f = 24.1594.
Structure annealed in 17 s, f = 20.2714.
Structure annealed in 15 s, f = 39.7830.
Structure annealed in 15 s, f = 31.0782.
100 structures finished in 152 s (1 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 20.27 47 35.8 0.76 16 20.9 0.39 12 156.3 13.81
2 20.94 47 35.2 0.71 28 23.4 0.43 10 142.0 12.26
3 21.77 46 36.1 0.80 28 23.7 0.46 9 138.0 16.17
4 22.49 53 38.5 0.79 24 23.9 0.41 9 135.6 14.18
5 22.70 47 37.3 0.76 26 23.6 0.58 15 180.1 15.72
6 22.77 51 37.3 0.95 22 22.6 0.40 10 136.7 14.82
7 22.81 52 39.0 0.99 20 22.4 0.39 8 124.2 14.13
8 22.94 55 38.1 0.80 29 23.7 0.52 7 141.9 14.85
9 23.64 47 38.9 0.82 26 21.8 0.41 13 149.0 10.86
10 23.68 51 37.8 0.92 25 24.6 0.55 7 136.1 15.63
11 23.90 54 40.4 0.72 21 24.6 0.43 12 162.7 14.09
12 24.06 54 39.0 0.75 23 25.3 0.45 9 143.8 18.44
13 24.16 52 40.0 0.93 21 22.5 0.44 10 128.4 12.63
14 24.40 44 39.1 1.28 17 21.9 0.38 11 147.5 15.97
15 24.63 53 39.3 0.91 24 25.8 0.45 12 166.9 13.36
16 24.78 50 38.0 0.73 35 26.9 0.58 8 127.6 17.15
17 25.23 49 36.6 0.96 32 27.2 0.47 14 182.1 15.88
18 25.36 54 37.0 0.76 34 26.9 0.54 11 165.9 16.32
19 25.64 58 40.1 1.04 30 25.4 0.63 10 151.8 15.67
20 25.77 50 37.4 1.36 27 24.7 0.40 12 163.8 17.09
Ave 23.60 51 38.0 0.89 25 24.1 0.47 10 149.0 14.95
+/- 1.48 3 1.4 0.17 5 1.8 0.07 2 16.4 1.78
Min 20.27 44 35.2 0.71 16 20.9 0.38 7 124.2 10.86
Max 25.77 58 40.4 1.36 35 27.2 0.63 15 182.1 18.44
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 bc019267.seq
Sequence file "bc019267.seq" read, 67 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, 928 upper limits, 1534 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 3033 peaks set.
- candid:loadlists: peaks select none
0 of 3033 peaks, 0 of 3033 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 3033 peaks deleted.
- candid:loadlists: peaks select "! *, *"
3033 of 3033 peaks, 3033 of 3033 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 : 1007
with diagonal assignment : 81
without assignment possibility : 266
with one assignment possibility : 26
with multiple assignment possibilities : 634
with given assignment possibilities : 0
with unique volume contribution : 430
with multiple volume contributions : 230
eliminated by violation filter : 0
Peaks:
selected : 1007
without assignment : 327
with assignment : 680
with unique assignment : 488
with multiple assignment : 192
with reference assignment : 589
with identical reference assignment : 432
with compatible reference assignment : 147
with incompatible reference assignment : 8
with additional reference assignment : 2
with additional assignment : 93
Atoms with eliminated volume contribution > 2.5:
HN ASP- 36 3.0
HN PHE 41 3.4
HN ALA 55 2.9
HA TYR 59 4.2
HN GLU- 85 6.9
HN ARG+ 94 3.0
HN ALA 96 6.9
HN GLY 97 3.1
HN TYR 101 5.0
Peaks:
selected : 1799
with diagonal assignment : 211
without assignment possibility : 423
with one assignment possibility : 84
with multiple assignment possibilities : 1081
with given assignment possibilities : 0
with unique volume contribution : 793
with multiple volume contributions : 372
eliminated by violation filter : 0
Peaks:
selected : 1799
without assignment : 491
with assignment : 1308
with unique assignment : 917
with multiple assignment : 391
with reference assignment : 1125
with identical reference assignment : 797
with compatible reference assignment : 299
with incompatible reference assignment : 27
with additional reference assignment : 2
with additional assignment : 185
Atoms with eliminated volume contribution > 2.5:
HA GLU- 40 2.8
HB3 ARG+ 78 2.9
HG2 GLU- 93 6.0
Peaks:
selected : 227
with diagonal assignment : 13
without assignment possibility : 98
with one assignment possibility : 18
with multiple assignment possibilities : 98
with given assignment possibilities : 0
with unique volume contribution : 62
with multiple volume contributions : 54
eliminated by violation filter : 0
Peaks:
selected : 227
without assignment : 106
with assignment : 121
with unique assignment : 71
with multiple assignment : 50
with reference assignment : 92
with identical reference assignment : 55
with compatible reference assignment : 30
with incompatible reference assignment : 7
with additional reference assignment : 0
with additional assignment : 29
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1262 of 3919 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 2.27E+07 set for 1209 atoms.
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2359 of 3919 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 1.33E+07 set for 1209 atoms.
- candid: peaks select " ** list=3"
227 of 3033 peaks, 298 of 3919 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.28E+07 set for 1209 atoms.
- candid: peaks unassign **
Assignment of 3919 peaks deleted.
- candid: peaks select **
3033 of 3033 peaks, 3033 of 3033 assignments selected.
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1230 of 3818 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 1.58E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=1"
558 upper limits added, 0/6 at lower/upper bound, average 4.27 A.
- candid: write upl n15no-cycle5.upl
Distance constraint file "n15no-cycle5.upl" written, 558 upper limits, 775 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 4 0.7%
3.00-3.99 A: 191 34.2%
4.00-4.99 A: 302 54.1%
5.00-5.99 A: 61 10.9%
6.00- A: 0 0.0%
All: 558 100.0%
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2291 of 3818 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 9.92E+06 set for 1209 atoms.
- candid: peaks calibrate " ** list=2"
1025 upper limits added, 11/47 at lower/upper bound, average 4.25 A.
- candid: write upl c13no-cycle5.upl
Distance constraint file "c13no-cycle5.upl" written, 1025 upper limits, 1409 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 50 4.9%
3.00-3.99 A: 309 30.1%
4.00-4.99 A: 498 48.6%
5.00-5.99 A: 168 16.4%
6.00- A: 0 0.0%
All: 1025 100.0%
- candid: peaks select " ** list=3"
227 of 3033 peaks, 297 of 3818 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 1.51E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=3"
103 upper limits added, 0/1 at lower/upper bound, average 4.58 A.
- candid: write upl c13noar-cycle5.upl
Distance constraint file "c13noar-cycle5.upl" written, 103 upper limits, 172 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 3 2.9%
3.00-3.99 A: 14 13.6%
4.00-4.99 A: 58 56.3%
5.00-5.99 A: 28 27.2%
6.00- A: 0 0.0%
All: 103 100.0%
- candid: distance delete
172 distance constraints deleted.
- candid: read upl n15no-cycle5.upl append
Distance constraint file "n15no-cycle5.upl" read, 558 upper limits, 775 assignments.
- candid: read upl c13no-cycle5.upl append
Distance constraint file "c13no-cycle5.upl" read, 1025 upper limits, 1409 assignments.
- candid: distance unique
365 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle5.upl append
Distance constraint file "c13noar-cycle5.upl" read, 103 upper limits, 172 assignments.
- candid: distance unique
21 duplicate distance constraints deleted.
- candid: distance multiple
430 distance constraints deleted.
- candid: write upl cycle5.upl
Distance constraint file "cycle5.upl" written, 870 upper limits, 1313 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 14 1.6%
3.00-3.99 A: 200 23.0%
4.00-4.99 A: 471 54.1%
5.00-5.99 A: 185 21.3%
6.00- A: 0 0.0%
All: 870 100.0%
- 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID:ANNEAL: read upl cycle5.upl
Distance constraint file "cycle5.upl" read, 870 upper limits, 1313 assignments.
- CANDID:ANNEAL: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 43926).
Structure annealed in 16 s, f = 13.0215.
Structure annealed in 16 s, f = 18.6299.
Structure annealed in 16 s, f = 12.3594.
Structure annealed in 16 s, f = 13.6620.
Structure annealed in 16 s, f = 146.300.
Structure annealed in 16 s, f = 16.3908.
Structure annealed in 16 s, f = 65.0335.
Structure annealed in 16 s, f = 13.6513.
Structure annealed in 16 s, f = 11.6692.
Structure annealed in 16 s, f = 15.5221.
Structure annealed in 16 s, f = 67.3709.
Structure annealed in 16 s, f = 19.0147.
Structure annealed in 16 s, f = 19.4535.
Structure annealed in 16 s, f = 13.4814.
Structure annealed in 16 s, f = 24.0345.
Structure annealed in 16 s, f = 61.6980.
Structure annealed in 16 s, f = 52.9871.
Structure annealed in 16 s, f = 15.6301.
Structure annealed in 16 s, f = 18.8120.
Structure annealed in 16 s, f = 19.9785.
Structure annealed in 16 s, f = 94.4365.
Structure annealed in 16 s, f = 13.2869.
Structure annealed in 16 s, f = 14.2498.
Structure annealed in 16 s, f = 14.2819.
Structure annealed in 16 s, f = 17.2814.
Structure annealed in 16 s, f = 24.3016.
Structure annealed in 16 s, f = 16.2736.
Structure annealed in 16 s, f = 17.6165.
Structure annealed in 16 s, f = 15.6948.
Structure annealed in 16 s, f = 14.0733.
Structure annealed in 16 s, f = 15.8856.
Structure annealed in 16 s, f = 19.1522.
Structure annealed in 16 s, f = 19.6818.
Structure annealed in 16 s, f = 23.7059.
Structure annealed in 16 s, f = 13.1620.
Structure annealed in 16 s, f = 23.7360.
Structure annealed in 16 s, f = 20.0613.
Structure annealed in 16 s, f = 18.1035.
Structure annealed in 16 s, f = 13.9911.
Structure annealed in 16 s, f = 22.5964.
Structure annealed in 16 s, f = 30.4621.
Structure annealed in 16 s, f = 15.7814.
Structure annealed in 16 s, f = 12.0609.
Structure annealed in 16 s, f = 13.2539.
Structure annealed in 16 s, f = 13.7644.
Structure annealed in 16 s, f = 53.6247.
Structure annealed in 16 s, f = 17.0741.
Structure annealed in 16 s, f = 21.2235.
Structure annealed in 16 s, f = 11.3705.
Structure annealed in 16 s, f = 13.6169.
Structure annealed in 16 s, f = 67.9857.
Structure annealed in 16 s, f = 12.1840.
Structure annealed in 16 s, f = 15.8801.
Structure annealed in 16 s, f = 11.6594.
Structure annealed in 16 s, f = 18.7370.
Structure annealed in 16 s, f = 16.4393.
Structure annealed in 16 s, f = 18.2644.
Structure annealed in 16 s, f = 50.1119.
Structure annealed in 16 s, f = 13.2258.
Structure annealed in 16 s, f = 18.4223.
Structure annealed in 16 s, f = 16.4046.
Structure annealed in 16 s, f = 107.130.
Structure annealed in 15 s, f = 13.5231.
Structure annealed in 16 s, f = 15.3069.
Structure annealed in 16 s, f = 14.0390.
Structure annealed in 16 s, f = 18.9461.
Structure annealed in 16 s, f = 13.4008.
Structure annealed in 16 s, f = 14.3579.
Structure annealed in 16 s, f = 15.3450.
Structure annealed in 16 s, f = 16.5432.
Structure annealed in 16 s, f = 69.3265.
Structure annealed in 16 s, f = 13.4359.
Structure annealed in 16 s, f = 19.3137.
Structure annealed in 16 s, f = 22.9487.
Structure annealed in 16 s, f = 14.5491.
Structure annealed in 16 s, f = 17.9504.
Structure annealed in 16 s, f = 12.4566.
Structure annealed in 16 s, f = 27.2442.
Structure annealed in 16 s, f = 12.7271.
Structure annealed in 16 s, f = 11.9980.
Structure annealed in 16 s, f = 18.1451.
Structure annealed in 16 s, f = 15.9866.
Structure annealed in 16 s, f = 14.5083.
Structure annealed in 16 s, f = 15.4081.
Structure annealed in 16 s, f = 50.3018.
Structure annealed in 16 s, f = 67.9058.
Structure annealed in 16 s, f = 14.6531.
Structure annealed in 16 s, f = 17.3953.
Structure annealed in 16 s, f = 15.6193.
Structure annealed in 16 s, f = 23.1046.
Structure annealed in 16 s, f = 13.8313.
Structure annealed in 16 s, f = 26.2211.
Structure annealed in 16 s, f = 13.9617.
Structure annealed in 16 s, f = 17.3240.
Structure annealed in 16 s, f = 15.1395.
Structure annealed in 16 s, f = 10.6944.
Structure annealed in 16 s, f = 16.3639.
Structure annealed in 16 s, f = 15.1615.
Structure annealed in 16 s, f = 15.3788.
Structure annealed in 16 s, f = 13.1798.
100 structures finished in 144 s (1 s/structure).
- CANDID:ANNEAL: overview cycle5 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 10.69 75 21.3 0.61 12 14.8 0.34 7 109.7 10.10
2 11.37 74 21.7 0.64 10 16.5 0.31 10 129.6 12.01
3 11.66 84 23.0 0.59 10 16.6 0.34 6 100.4 12.02
4 11.67 81 23.2 0.62 8 15.7 0.33 8 106.2 10.37
5 12.00 83 23.1 0.59 11 16.2 0.34 9 108.2 14.31
6 12.06 80 22.8 0.60 14 17.5 0.41 6 108.1 10.74
7 12.18 84 23.0 0.57 13 16.8 0.39 8 119.1 12.19
8 12.36 76 23.0 0.60 17 16.9 0.42 6 104.4 10.27
9 12.46 87 24.1 0.71 11 17.0 0.30 7 106.8 12.46
10 12.72 76 22.4 0.63 14 17.7 0.47 9 116.9 13.88
11 13.02 76 22.0 0.54 18 17.4 0.47 9 124.4 14.27
12 13.16 85 23.9 0.55 16 17.5 0.36 10 141.0 15.51
13 13.18 85 24.6 0.71 13 17.4 0.38 6 100.9 13.90
14 13.23 84 23.9 0.63 16 19.1 0.35 8 109.0 9.41
15 13.25 86 25.2 0.56 14 18.8 0.32 7 104.0 13.60
16 13.26 86 25.5 0.67 13 18.2 0.39 7 108.1 9.80
17 13.40 82 24.7 0.62 15 17.9 0.37 8 104.3 12.07
18 13.44 84 24.9 0.58 14 17.7 0.58 8 107.5 9.67
19 13.48 80 23.8 1.11 13 16.9 0.56 8 124.2 12.06
20 13.52 73 23.2 0.63 18 18.4 0.38 8 122.9 13.71
Ave 12.61 81 23.5 0.64 14 17.3 0.39 8 112.8 12.12
+/- 0.80 4 1.1 0.12 3 1.0 0.07 1 10.5 1.78
Min 10.69 73 21.3 0.54 8 14.8 0.30 6 100.4 9.41
Max 13.52 87 25.5 1.11 18 19.1 0.58 10 141.0 15.51
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 bc019267.seq
Sequence file "bc019267.seq" read, 67 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, 870 upper limits, 1313 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 3033 peaks set.
- candid:loadlists: peaks select none
0 of 3033 peaks, 0 of 3033 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 3033 peaks deleted.
- candid:loadlists: peaks select "! *, *"
3033 of 3033 peaks, 3033 of 3033 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 : 1007
with diagonal assignment : 81
without assignment possibility : 266
with one assignment possibility : 26
with multiple assignment possibilities : 634
with given assignment possibilities : 0
with unique volume contribution : 464
with multiple volume contributions : 196
eliminated by violation filter : 0
Peaks:
selected : 1007
without assignment : 329
with assignment : 678
with unique assignment : 513
with multiple assignment : 165
with reference assignment : 589
with identical reference assignment : 455
with compatible reference assignment : 122
with incompatible reference assignment : 9
with additional reference assignment : 3
with additional assignment : 92
Atoms with eliminated volume contribution > 2.5:
HN ASP- 36 3.0
HN ALA 55 2.9
HA TYR 59 3.8
HN LYS+ 67 2.8
HN GLU- 85 7.9
HN ALA 92 2.7
HN ARG+ 94 2.9
HN ALA 96 6.9
HN GLY 97 3.0
HN TYR 101 5.0
Peaks:
selected : 1799
with diagonal assignment : 211
without assignment possibility : 423
with one assignment possibility : 84
with multiple assignment possibilities : 1081
with given assignment possibilities : 0
with unique volume contribution : 848
with multiple volume contributions : 317
eliminated by violation filter : 0
Peaks:
selected : 1799
without assignment : 494
with assignment : 1305
with unique assignment : 963
with multiple assignment : 342
with reference assignment : 1125
with identical reference assignment : 832
with compatible reference assignment : 262
with incompatible reference assignment : 28
with additional reference assignment : 3
with additional assignment : 183
Atoms with eliminated volume contribution > 2.5:
HA GLU- 40 3.8
HB3 ARG+ 78 2.8
HB3 LEU 82 2.5
HG2 GLU- 93 5.0
Peaks:
selected : 227
with diagonal assignment : 13
without assignment possibility : 98
with one assignment possibility : 18
with multiple assignment possibilities : 98
with given assignment possibilities : 0
with unique volume contribution : 75
with multiple volume contributions : 41
eliminated by violation filter : 0
Peaks:
selected : 227
without assignment : 107
with assignment : 120
with unique assignment : 82
with multiple assignment : 38
with reference assignment : 92
with identical reference assignment : 62
with compatible reference assignment : 22
with incompatible reference assignment : 8
with additional reference assignment : 0
with additional assignment : 28
Atoms with eliminated volume contribution > 2.5:
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1219 of 3766 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 8.26E+07 set for 1209 atoms.
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2272 of 3766 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 3.82E+07 set for 1209 atoms.
- candid: peaks select " ** list=3"
227 of 3033 peaks, 275 of 3766 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 6.38E+07 set for 1209 atoms.
- candid: peaks unassign **
Assignment of 3766 peaks deleted.
- candid: peaks select **
3033 of 3033 peaks, 3033 of 3033 assignments selected.
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1193 of 3692 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 2.42E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=1"
564 upper limits added, 0/34 at lower/upper bound, average 4.58 A.
- candid: write upl n15no-cycle6.upl
Distance constraint file "n15no-cycle6.upl" written, 564 upper limits, 744 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 88 15.6%
4.00-4.99 A: 320 56.7%
5.00-5.99 A: 156 27.7%
6.00- A: 0 0.0%
All: 564 100.0%
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 2229 of 3692 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.10E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=2"
1025 upper limits added, 1/206 at lower/upper bound, average 4.72 A.
- candid: write upl c13no-cycle6.upl
Distance constraint file "c13no-cycle6.upl" written, 1025 upper limits, 1347 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 17 1.7%
3.00-3.99 A: 159 15.5%
4.00-4.99 A: 414 40.4%
5.00-5.99 A: 435 42.4%
6.00- A: 0 0.0%
All: 1025 100.0%
- candid: peaks select " ** list=3"
227 of 3033 peaks, 270 of 3692 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.12E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=3"
101 upper limits added, 0/14 at lower/upper bound, average 4.81 A.
- candid: write upl c13noar-cycle6.upl
Distance constraint file "c13noar-cycle6.upl" written, 101 upper limits, 143 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 1.0%
3.00-3.99 A: 10 9.9%
4.00-4.99 A: 46 45.5%
5.00-5.99 A: 44 43.6%
6.00- A: 0 0.0%
All: 101 100.0%
- candid: distance delete
143 distance constraints deleted.
- candid: read upl n15no-cycle6.upl append
Distance constraint file "n15no-cycle6.upl" read, 564 upper limits, 744 assignments.
- candid: read upl c13no-cycle6.upl append
Distance constraint file "c13no-cycle6.upl" read, 1025 upper limits, 1347 assignments.
- candid: distance unique
389 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle6.upl append
Distance constraint file "c13noar-cycle6.upl" read, 101 upper limits, 143 assignments.
- candid: distance unique
25 duplicate distance constraints deleted.
- candid: distance multiple
479 distance constraints deleted.
- candid: write upl cycle6.upl
Distance constraint file "cycle6.upl" written, 797 upper limits, 1130 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 6 0.8%
3.00-3.99 A: 75 9.4%
4.00-4.99 A: 324 40.7%
5.00-5.99 A: 392 49.2%
6.00- A: 0 0.0%
All: 797 100.0%
- 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID:ANNEAL: read upl cycle6.upl
Distance constraint file "cycle6.upl" read, 797 upper limits, 1130 assignments.
- CANDID:ANNEAL: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 43926).
Structure annealed in 15 s, f = 62.9367.
Structure annealed in 15 s, f = 4.82807.
Structure annealed in 15 s, f = 3.34619.
Structure annealed in 15 s, f = 4.77264.
Structure annealed in 15 s, f = 32.6325.
Structure annealed in 15 s, f = 5.10881.
Structure annealed in 15 s, f = 34.8974.
Structure annealed in 15 s, f = 9.16073.
Structure annealed in 15 s, f = 4.10071.
Structure annealed in 15 s, f = 13.4910.
Structure annealed in 15 s, f = 5.93170.
Structure annealed in 15 s, f = 5.87474.
Structure annealed in 15 s, f = 4.97421.
Structure annealed in 15 s, f = 4.47979.
Structure annealed in 15 s, f = 3.77341.
Structure annealed in 15 s, f = 4.36405.
Structure annealed in 15 s, f = 4.05710.
Structure annealed in 15 s, f = 6.26066.
Structure annealed in 15 s, f = 7.22953.
Structure annealed in 15 s, f = 29.7532.
Structure annealed in 15 s, f = 3.95268.
Structure annealed in 15 s, f = 8.07307.
Structure annealed in 15 s, f = 5.46608.
Structure annealed in 15 s, f = 5.84079.
Structure annealed in 15 s, f = 7.77753.
Structure annealed in 15 s, f = 6.78841.
Structure annealed in 15 s, f = 8.70179.
Structure annealed in 15 s, f = 5.11565.
Structure annealed in 15 s, f = 9.56277.
Structure annealed in 15 s, f = 4.73928.
Structure annealed in 15 s, f = 6.58073.
Structure annealed in 15 s, f = 38.1137.
Structure annealed in 15 s, f = 5.58720.
Structure annealed in 15 s, f = 3.97871.
Structure annealed in 15 s, f = 5.13476.
Structure annealed in 15 s, f = 5.18385.
Structure annealed in 15 s, f = 8.95827.
Structure annealed in 15 s, f = 4.63351.
Structure annealed in 15 s, f = 42.4823.
Structure annealed in 15 s, f = 7.15879.
Structure annealed in 15 s, f = 65.9976.
Structure annealed in 15 s, f = 5.39650.
Structure annealed in 15 s, f = 4.74973.
Structure annealed in 15 s, f = 3.49195.
Structure annealed in 15 s, f = 28.1193.
Structure annealed in 15 s, f = 4.71882.
Structure annealed in 15 s, f = 3.93264.
Structure annealed in 15 s, f = 5.30082.
Structure annealed in 15 s, f = 6.88017.
Structure annealed in 15 s, f = 6.14280.
Structure annealed in 15 s, f = 5.05709.
Structure annealed in 15 s, f = 4.37051.
Structure annealed in 15 s, f = 5.74283.
Structure annealed in 15 s, f = 7.06018.
Structure annealed in 15 s, f = 5.82502.
Structure annealed in 15 s, f = 4.34597.
Structure annealed in 15 s, f = 41.4809.
Structure annealed in 15 s, f = 5.04548.
Structure annealed in 15 s, f = 33.1330.
Structure annealed in 15 s, f = 8.29632.
Structure annealed in 15 s, f = 52.9690.
Structure annealed in 15 s, f = 3.81115.
Structure annealed in 15 s, f = 4.59319.
Structure annealed in 15 s, f = 4.39748.
Structure annealed in 15 s, f = 4.79162.
Structure annealed in 15 s, f = 4.77895.
Structure annealed in 15 s, f = 4.47630.
Structure annealed in 15 s, f = 6.59209.
Structure annealed in 15 s, f = 3.41306.
Structure annealed in 15 s, f = 5.17701.
Structure annealed in 15 s, f = 5.22013.
Structure annealed in 15 s, f = 3.36226.
Structure annealed in 15 s, f = 8.92012.
Structure annealed in 15 s, f = 4.75901.
Structure annealed in 15 s, f = 3.65971.
Structure annealed in 15 s, f = 3.97351.
Structure annealed in 15 s, f = 11.8643.
Structure annealed in 15 s, f = 5.68116.
Structure annealed in 15 s, f = 6.14952.
Structure annealed in 15 s, f = 6.24771.
Structure annealed in 15 s, f = 5.69178.
Structure annealed in 15 s, f = 75.5044.
Structure annealed in 15 s, f = 5.74087.
Structure annealed in 15 s, f = 4.96998.
Structure annealed in 15 s, f = 5.27598.
Structure annealed in 15 s, f = 4.32479.
Structure annealed in 15 s, f = 4.91799.
Structure annealed in 15 s, f = 4.11071.
Structure annealed in 15 s, f = 3.98075.
Structure annealed in 15 s, f = 7.53548.
Structure annealed in 15 s, f = 3.73854.
Structure annealed in 15 s, f = 82.2289.
Structure annealed in 15 s, f = 4.57043.
Structure annealed in 15 s, f = 3.99986.
Structure annealed in 15 s, f = 4.43352.
Structure annealed in 15 s, f = 9.16271.
Structure annealed in 15 s, f = 35.9809.
Structure annealed in 15 s, f = 4.59014.
Structure annealed in 13 s, f = 4.62661.
Structure annealed in 13 s, f = 9.06895.
100 structures finished in 135 s (1 s/structure).
- CANDID:ANNEAL: overview cycle6 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 3.35 26 7.5 0.60 2 7.4 0.24 2 55.7 7.17
2 3.36 30 7.6 0.42 2 7.8 0.21 4 67.4 9.08
3 3.41 30 8.6 0.42 3 6.8 0.29 4 70.1 11.23
4 3.49 31 7.6 0.44 4 8.9 0.26 3 63.3 9.39
5 3.66 23 7.6 0.49 2 8.1 0.22 4 74.9 8.47
6 3.74 27 8.2 0.51 3 8.0 0.22 5 81.4 9.15
7 3.77 31 8.5 0.60 0 8.5 0.18 2 67.7 8.46
8 3.81 33 8.4 0.42 1 9.2 0.20 4 64.5 9.65
9 3.93 35 8.9 0.45 1 8.9 0.26 5 66.7 7.27
10 3.95 30 7.5 0.36 7 10.0 0.26 2 63.8 9.74
11 3.97 32 8.6 0.60 1 8.6 0.27 5 72.1 7.81
12 3.98 30 8.1 0.60 3 8.8 0.33 2 53.2 8.01
13 3.98 36 9.1 0.49 3 8.5 0.28 3 72.9 8.34
14 4.00 32 9.1 0.60 1 8.2 0.21 4 79.6 6.02
15 4.06 31 8.8 0.47 2 9.8 0.21 4 70.4 7.62
16 4.10 34 8.4 0.51 2 9.0 0.33 4 65.0 10.09
17 4.11 32 8.1 0.60 4 8.6 0.23 6 91.4 8.80
18 4.32 32 8.3 0.47 3 10.3 0.21 5 74.5 8.04
19 4.35 36 8.8 0.55 4 9.7 0.25 3 78.5 9.11
20 4.35 31 8.5 0.60 3 9.4 0.26 5 80.0 9.85
Ave 3.89 31 8.3 0.51 3 8.7 0.25 4 70.7 8.67
+/- 0.30 3 0.5 0.08 1 0.9 0.04 1 8.8 1.17
Min 3.35 23 7.5 0.36 0 6.8 0.18 2 53.2 6.02
Max 4.35 36 9.1 0.60 7 10.3 0.33 6 91.4 11.23
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 bc019267.seq
Sequence file "bc019267.seq" read, 67 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, 797 upper limits, 1130 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks n15no.peaks
Peak list "n15no.peaks" read, 1007 peaks, 589 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13no.peaks append
*** WARNING: Assignment of peak 1239 not found in chemical shift list.
*** WARNING: Assignment of peak 2261 not found in chemical shift list.
Peak list "c13no.peaks" read, 1799 peaks, 1133 assignments.
- candid:loadlists: read prot bc019267.prot unknown=warn append
Chemical shift list "bc019267.prot" read, 661 chemical shifts.
- candid:loadlists: read peaks c13noar.peaks append
Peak list "c13noar.peaks" read, 227 peaks, 92 assignments.
- candid:loadlists: peaks set volume=abs(volume)
Volume of 3033 peaks set.
- candid:loadlists: peaks select none
0 of 3033 peaks, 0 of 3033 assignments selected.
- candid:loadlists: peak unassign "! / **"
Assignment of 3033 peaks deleted.
- candid:loadlists: peaks select "! *, *"
3033 of 3033 peaks, 3033 of 3033 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 : 1007
with diagonal assignment : 81
without assignment possibility : 266
with one assignment possibility : 26
with multiple assignment possibilities : 634
with given assignment possibilities : 0
with unique volume contribution : 648
with multiple volume contributions : 0
eliminated by violation filter : 12
Peaks:
selected : 1007
without assignment : 348
with assignment : 659
with unique assignment : 659
with multiple assignment : 0
with reference assignment : 589
with identical reference assignment : 552
with compatible reference assignment : 0
with incompatible reference assignment : 30
with additional reference assignment : 7
with additional assignment : 77
Atoms with eliminated volume contribution > 2.5:
HN PHE 41 2.8
HA TYR 59 2.7
HN GLU- 85 8.0
HN ARG+ 94 2.6
HN ALA 96 4.8
HN MET 98 2.9
HN TYR 101 4.2
Peaks:
selected : 1799
with diagonal assignment : 211
without assignment possibility : 423
with one assignment possibility : 84
with multiple assignment possibilities : 1081
with given assignment possibilities : 0
with unique volume contribution : 1153
with multiple volume contributions : 0
eliminated by violation filter : 12
Peaks:
selected : 1799
without assignment : 510
with assignment : 1289
with unique assignment : 1289
with multiple assignment : 0
with reference assignment : 1125
with identical reference assignment : 1047
with compatible reference assignment : 0
with incompatible reference assignment : 72
with additional reference assignment : 6
with additional assignment : 170
Atoms with eliminated volume contribution > 2.5:
HA GLU- 40 2.9
HB3 ARG+ 78 2.7
HB2 LEU 82 3.0
HG2 GLU- 93 5.8
Peaks:
selected : 227
with diagonal assignment : 13
without assignment possibility : 98
with one assignment possibility : 18
with multiple assignment possibilities : 98
with given assignment possibilities : 0
with unique volume contribution : 114
with multiple volume contributions : 0
eliminated by violation filter : 2
Peaks:
selected : 227
without assignment : 110
with assignment : 117
with unique assignment : 117
with multiple assignment : 0
with reference assignment : 92
with identical reference assignment : 79
with compatible reference assignment : 0
with incompatible reference assignment : 12
with additional reference assignment : 1
with additional assignment : 26
Atoms with eliminated volume contribution > 2.5:
HE1 HIS 75 2.9
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1007 of 3033 assignments selected.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 5.11E+07 set for 1209 atoms.
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 1799 of 3033 assignments selected.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 5.55E+07 set for 1209 atoms.
- candid: peaks select " ** list=3"
227 of 3033 peaks, 227 of 3033 assignments selected.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 8.92E+07 set for 1209 atoms.
- candid: peaks unassign **
Assignment of 3033 peaks deleted.
- candid: peaks select **
3033 of 3033 peaks, 3033 of 3033 assignments selected.
- candid: peaks select " ** list=1"
1007 of 3033 peaks, 1007 of 3033 assignments selected.
- candid: write peaks n15no-cycle7.peaks
Peak list "n15no-cycle7.peaks" written, 1007 peaks, 623 assignments.
- candid: write peaks n15no-cycle7-ref.peaks reference
Peak list "n15no-cycle7-ref.peaks" written, 1007 peaks, 589 assignments.
- candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle)
Calibration constant 2.90E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=1"
542 upper limits added, 0/58 at lower/upper bound, average 4.68 A.
- candid: write upl n15no-cycle7.upl
Distance constraint file "n15no-cycle7.upl" written, 542 upper limits, 542 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 0 0.0%
3.00-3.99 A: 63 11.6%
4.00-4.99 A: 304 56.1%
5.00-5.99 A: 175 32.3%
6.00- A: 0 0.0%
All: 542 100.0%
- candid: peaks select " ** list=2"
1799 of 3033 peaks, 1799 of 3033 assignments selected.
- candid: write peaks c13no-cycle7.peaks
Peak list "c13no-cycle7.peaks" written, 1799 peaks, 1218 assignments.
- candid: write peaks c13no-cycle7-ref.peaks reference
Peak list "c13no-cycle7-ref.peaks" written, 1799 peaks, 1125 assignments.
- candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle)
Calibration constant 2.46E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=2"
1007 upper limits added, 1/255 at lower/upper bound, average 4.80 A.
- candid: write upl c13no-cycle7.upl
Distance constraint file "c13no-cycle7.upl" written, 1007 upper limits, 1007 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 14 1.4%
3.00-3.99 A: 139 13.8%
4.00-4.99 A: 373 37.0%
5.00-5.99 A: 481 47.8%
6.00- A: 0 0.0%
All: 1007 100.0%
- candid: peaks select " ** list=3"
227 of 3033 peaks, 227 of 3033 assignments selected.
- candid: write peaks c13noar-cycle7.peaks
Peak list "c13noar-cycle7.peaks" written, 227 peaks, 108 assignments.
- candid: write peaks c13noar-cycle7-ref.peaks reference
Peak list "c13noar-cycle7-ref.peaks" written, 227 peaks, 92 assignments.
- candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle)
Calibration constant 2.55E+07 set for 1209 atoms.
- candid: peaks calibrate " ** list=3"
95 upper limits added, 0/23 at lower/upper bound, average 4.92 A.
- candid: write upl c13noar-cycle7.upl
Distance constraint file "c13noar-cycle7.upl" written, 95 upper limits, 95 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 1 1.1%
3.00-3.99 A: 9 9.5%
4.00-4.99 A: 33 34.7%
5.00-5.99 A: 52 54.7%
6.00- A: 0 0.0%
All: 95 100.0%
- candid: distance delete
95 distance constraints deleted.
- candid: read upl n15no-cycle7.upl append
Distance constraint file "n15no-cycle7.upl" read, 542 upper limits, 542 assignments.
- candid: read upl c13no-cycle7.upl append
Distance constraint file "c13no-cycle7.upl" read, 1007 upper limits, 1007 assignments.
- candid: distance unique
480 duplicate distance constraints deleted.
- candid: read upl c13noar-cycle7.upl append
Distance constraint file "c13noar-cycle7.upl" read, 95 upper limits, 95 assignments.
- candid: distance unique
42 duplicate distance constraints deleted.
- candid: distance multiple
423 distance constraints deleted.
- candid: write upl cycle7.upl
Distance constraint file "cycle7.upl" written, 699 upper limits, 699 assignments.
- candid: caltab
Distance constraints:
-2.99 A: 5 0.7%
3.00-3.99 A: 60 8.6%
4.00-4.99 A: 260 37.2%
5.00-5.99 A: 374 53.5%
6.00- A: 0 0.0%
All: 699 100.0%
- 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 bc019267.seq
Sequence file "bc019267.seq" read, 67 residues.
- CANDID:ANNEAL: read upl cycle7.upl
Distance constraint file "cycle7.upl" read, 699 upper limits, 699 assignments.
- CANDID:ANNEAL: read aco bc019267.aco
Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles.
- CANDID:ANNEAL: calc_all structures=n steps=10000
100 structures selected.
100 random structures created (seed 43926).
Structure annealed in 13 s, f = 2.09356.
Structure annealed in 13 s, f = 4.50509.
Structure annealed in 13 s, f = 3.91735.
Structure annealed in 13 s, f = 3.57197.
Structure annealed in 13 s, f = 4.06026.
Structure annealed in 13 s, f = 3.02531.
Structure annealed in 13 s, f = 7.17233.
Structure annealed in 13 s, f = 7.28274.
Structure annealed in 13 s, f = 3.35412.
Structure annealed in 13 s, f = 3.48257.
Structure annealed in 13 s, f = 3.34340.
Structure annealed in 13 s, f = 6.55389.
Structure annealed in 13 s, f = 4.88367.
Structure annealed in 13 s, f = 4.42824.
Structure annealed in 13 s, f = 5.72953.
Structure annealed in 13 s, f = 4.19213.
Structure annealed in 13 s, f = 2.77885.
Structure annealed in 13 s, f = 2.98308.
Structure annealed in 13 s, f = 4.10703.
Structure annealed in 13 s, f = 4.07480.
Structure annealed in 13 s, f = 6.36269.
Structure annealed in 13 s, f = 4.91310.
Structure annealed in 13 s, f = 3.07900.
Structure annealed in 13 s, f = 3.64813.
Structure annealed in 13 s, f = 8.52422.
Structure annealed in 13 s, f = 3.11833.
Structure annealed in 13 s, f = 4.56011.
Structure annealed in 13 s, f = 3.59751.
Structure annealed in 13 s, f = 3.27882.
Structure annealed in 13 s, f = 6.80071.
Structure annealed in 13 s, f = 40.7428.
Structure annealed in 13 s, f = 3.79402.
Structure annealed in 13 s, f = 3.85851.
Structure annealed in 13 s, f = 3.80124.
Structure annealed in 13 s, f = 7.64011.
Structure annealed in 13 s, f = 4.88425.
Structure annealed in 13 s, f = 8.06270.
Structure annealed in 13 s, f = 6.87611.
Structure annealed in 13 s, f = 10.5596.
Structure annealed in 13 s, f = 2.79541.
Structure annealed in 13 s, f = 3.49788.
Structure annealed in 13 s, f = 3.65719.
Structure annealed in 13 s, f = 3.41249.
Structure annealed in 13 s, f = 4.80002.
Structure annealed in 13 s, f = 4.08581.
Structure annealed in 13 s, f = 3.30365.
Structure annealed in 13 s, f = 2.98017.
Structure annealed in 13 s, f = 4.90456.
Structure annealed in 13 s, f = 4.10483.
Structure annealed in 13 s, f = 4.89350.
Structure annealed in 13 s, f = 2.58566.
Structure annealed in 13 s, f = 3.53305.
Structure annealed in 13 s, f = 2.88007.
Structure annealed in 13 s, f = 4.64143.
Structure annealed in 13 s, f = 11.1270.
Structure annealed in 13 s, f = 3.25027.
Structure annealed in 13 s, f = 9.16260.
Structure annealed in 13 s, f = 2.84500.
Structure annealed in 13 s, f = 6.57594.
Structure annealed in 13 s, f = 5.41907.
Structure annealed in 13 s, f = 2.83113.
Structure annealed in 13 s, f = 3.98538.
Structure annealed in 13 s, f = 3.88164.
Structure annealed in 13 s, f = 2.59316.
Structure annealed in 13 s, f = 9.99939.
Structure annealed in 13 s, f = 26.3788.
Structure annealed in 13 s, f = 4.07494.
Structure annealed in 13 s, f = 3.07122.
Structure annealed in 13 s, f = 7.01522.
Structure annealed in 13 s, f = 4.34731.
Structure annealed in 13 s, f = 2.64283.
Structure annealed in 13 s, f = 3.11821.
Structure annealed in 13 s, f = 4.05833.
Structure annealed in 13 s, f = 4.22010.
Structure annealed in 13 s, f = 3.60699.
Structure annealed in 13 s, f = 6.54033.
Structure annealed in 13 s, f = 4.13501.
Structure annealed in 13 s, f = 4.28426.
Structure annealed in 13 s, f = 4.43613.
Structure annealed in 13 s, f = 6.21086.
Structure annealed in 13 s, f = 3.70054.
Structure annealed in 13 s, f = 3.16935.
Structure annealed in 13 s, f = 4.40688.
Structure annealed in 13 s, f = 5.24690.
Structure annealed in 13 s, f = 3.53731.
Structure annealed in 13 s, f = 3.63044.
Structure annealed in 13 s, f = 4.48002.
Structure annealed in 13 s, f = 6.73941.
Structure annealed in 13 s, f = 3.05564.
Structure annealed in 13 s, f = 17.5611.
Structure annealed in 13 s, f = 4.08992.
Structure annealed in 13 s, f = 4.14941.
Structure annealed in 13 s, f = 4.03003.
Structure annealed in 13 s, f = 37.9867.
Structure annealed in 13 s, f = 20.5773.
Structure annealed in 13 s, f = 7.40472.
Structure annealed in 12 s, f = 3.99583.
Structure annealed in 12 s, f = 3.19292.
Structure annealed in 13 s, f = 5.57976.
Structure annealed in 13 s, f = 8.78570.
100 structures finished in 118 s (1 s/structure).
- CANDID:ANNEAL: overview cycle7 structures=20 cor
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 2.09 19 5.6 0.59 0 5.1 0.16 3 61.6 6.45
2 2.59 19 5.9 0.61 1 4.9 0.21 5 75.7 7.22
3 2.59 20 6.0 0.54 1 5.5 0.20 3 73.7 7.21
4 2.64 22 6.7 0.55 1 5.9 0.21 3 64.4 7.78
5 2.78 30 7.5 0.60 1 5.4 0.21 4 71.7 6.49
6 2.80 17 5.6 0.57 1 6.1 0.21 5 83.2 7.55
7 2.83 25 6.9 0.56 0 5.7 0.18 3 73.3 6.68
8 2.84 29 6.9 0.61 1 6.4 0.22 3 70.7 9.42
9 2.88 20 6.1 0.54 1 6.7 0.24 4 78.5 7.14
10 2.98 19 6.6 0.61 2 6.0 0.47 2 73.5 6.17
11 2.98 27 7.0 0.62 1 6.5 0.21 3 71.6 7.37
12 3.03 22 6.8 0.64 1 6.5 0.22 2 71.1 6.37
13 3.06 25 6.7 0.60 1 6.4 0.20 4 78.2 6.74
14 3.07 29 7.2 0.56 1 6.2 0.29 5 73.6 6.36
15 3.08 21 6.2 0.60 2 6.4 0.25 3 67.9 7.77
16 3.12 23 7.0 0.61 2 6.5 0.23 3 71.4 7.24
17 3.12 25 6.9 0.63 0 6.4 0.19 6 85.7 8.67
18 3.17 26 7.2 0.61 0 6.3 0.19 3 67.7 8.05
19 3.19 20 6.6 0.57 1 6.7 0.25 3 60.6 7.54
20 3.25 24 7.6 0.56 1 6.8 0.23 3 69.8 7.39
Ave 2.90 23 6.6 0.59 1 6.1 0.23 4 72.2 7.28
+/- 0.27 4 0.6 0.03 1 0.5 0.06 1 6.2 0.80
Min 2.09 17 5.6 0.54 0 4.9 0.16 2 60.6 6.17
Max 3.25 30 7.6 0.64 2 6.8 0.47 6 85.7 9.42
Overview file "cycle7.ovw" written.
DG coordinate file "cycle7.cor" written, 20 conformers.
cyana>
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
08-Jan-2005 00:57:30