======================= Check ======================== ------------------------------------------------------------ Proton list: noec1_sw Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ALA 2 H HA QB ALA 3 H SER 4 H HB2 THR 5 H HIS 7 HE1 GLN 19 H LYS 31 H HIS 59 H HE1 TRP 80 HD1 SER 91 H HA QB MET 92 H HA QB QG SER 107 H ASN 108 H HIS 111 HA HB2 HD2 HE1 HIS 112 H HA QB HD2 HE1 HIS 113 H HA QB HD2 HE1 HIS 114 H HA QB HD2 HE1 HIS 115 H HA QB HD2 HE1 HIS 116 H HA QB HD2 HE1 56 missing chemical shifts, completeness 91.4%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec1_sw Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. Atom Shift Dev Mean +/- Minimum Maximum CB ASN 20 45.425 4.10 38.13 1.78 33.00 42.80 HB VAL 21 -0.019 5.82 1.96 0.34 0.78 2.84 QB ALA 22 0.126 5.14 1.36 0.24 -0.02 1.77 QB ALA 24 0.198 4.84 1.36 0.24 -0.02 1.77 HB2 LYS 52 0.473 5.36 1.76 0.24 0.78 2.30 HB2 LYS 58 0.350 5.88 1.76 0.24 0.78 2.30 QG2 ILE 77 -0.326 4.21 0.81 0.27 -0.32 1.98 QB ALA 95 -0.023 5.76 1.36 0.24 -0.02 1.77 8 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1205 0.000 0.000 0.011 0.001 0 0.040 2 1640 0.000 0.000 0.003 0.000 0 0.040 3 1640 0.000 0.000 0.000 0.000 0 0.500 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec1_sw Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3477 0.000 0.000 0.019 0.001 0 0.040 2 5735 0.000 0.000 0.007 0.001 0 0.040 3 5735 0.000 0.000 0.238 0.019 0 0.500 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 1 s, f = 1.75148. Structure minimized in 1 s, f = 2.95742. Structure minimized in 1 s, f = 1.21782. Structure minimized in 1 s, f = 2.36579. Structure minimized in 1 s, f = 2.37021. Structure minimized in 1 s, f = 2.81709. Structure minimized in 1 s, f = 3.42229. Structure minimized in 1 s, f = 1.42710. Structure minimized in 1 s, f = 1.27794. Structure minimized in 1 s, f = 3.57999. Structure minimized in 1 s, f = 3.96413. Structure minimized in 2 s, f = 4.39093. Structure minimized in 1 s, f = 2.58769. Structure minimized in 1 s, f = 3.96221. Structure minimized in 1 s, f = 2.87413. Structure minimized in 1 s, f = 6.61776. Structure minimized in 1 s, f = 2.43311. Structure minimized in 1 s, f = 4.18518. Structure minimized in 1 s, f = 2.11416. Structure minimized in 1 s, f = 3.78711. Structure minimized in 1 s, f = 4.83813. Structure minimized in 1 s, f = 3.26565. Structure minimized in 1 s, f = 5.66913. Structure minimized in 1 s, f = 4.70112. Structure minimized in 1 s, f = 3.66650. Structure minimized in 1 s, f = 6.05081. Structure minimized in 1 s, f = 3.06733. Structure minimized in 1 s, f = 2.20020. Structure minimized in 1 s, f = 3.01056. Structure minimized in 2 s, f = 4.39026. Structure minimized in 1 s, f = 1.36092. Structure minimized in 1 s, f = 2.35939. Structure minimized in 1 s, f = 4.81132. Structure minimized in 1 s, f = 7.27764. Structure minimized in 1 s, f = 2.50015. Structure minimized in 1 s, f = 3.84774. Structure minimized in 1 s, f = 4.10337. Structure minimized in 1 s, f = 4.60417. Structure minimized in 1 s, f = 8.14436. Structure minimized in 1 s, f = 3.73418. Structure minimized in 1 s, f = 1.74388. Structure minimized in 1 s, f = 4.46804. Structure minimized in 2 s, f = 4.82416. Structure minimized in 1 s, f = 2.74548. Structure minimized in 1 s, f = 4.83243. Structure minimized in 1 s, f = 3.65115. Structure minimized in 1 s, f = 3.75959. Structure minimized in 1 s, f = 3.56652. Structure minimized in 1 s, f = 3.23386. Structure minimized in 1 s, f = 3.25852. Structure minimized in 1 s, f = 1.88519. Structure minimized in 1 s, f = 5.16890. Structure minimized in 1 s, f = 2.23883. Structure minimized in 1 s, f = 2.61773. Structure minimized in 1 s, f = 2.87561. Structure minimized in 1 s, f = 4.97168. Structure minimized in 1 s, f = 2.27980. Structure minimized in 1 s, f = 4.44010. Structure minimized in 1 s, f = 2.57248. Structure minimized in 1 s, f = 4.88054. Structure minimized in 1 s, f = 2.56991. Structure minimized in 1 s, f = 4.87168. Structure minimized in 2 s, f = 2.13647. Structure minimized in 1 s, f = 2.77494. Structure minimized in 1 s, f = 5.60042. Structure minimized in 1 s, f = 1.44531. Structure minimized in 1 s, f = 4.23001. Structure minimized in 1 s, f = 3.00966. Structure minimized in 1 s, f = 4.50127. Structure minimized in 1 s, f = 2.46361. Structure minimized in 1 s, f = 4.40347. Structure minimized in 1 s, f = 2.11149. Structure minimized in 1 s, f = 3.19478. Structure minimized in 1 s, f = 3.07603. Structure minimized in 1 s, f = 1.99709. Structure minimized in 2 s, f = 2.70160. Structure minimized in 1 s, f = 3.54105. Structure minimized in 1 s, f = 2.72350. Structure minimized in 1 s, f = 3.48093. Structure minimized in 1 s, f = 6.17786. Structure minimized in 1 s, f = 3.43003. Structure minimized in 1 s, f = 4.17645. Structure minimized in 1 s, f = 3.33857. Structure minimized in 1 s, f = 3.15876. Structure minimized in 1 s, f = 3.79525. Structure minimized in 1 s, f = 2.72858. Structure minimized in 1 s, f = 1.45113. Structure minimized in 1 s, f = 1.91308. Structure minimized in 1 s, f = 3.08437. Structure minimized in 1 s, f = 3.76127. Structure minimized in 1 s, f = 4.20334. Structure minimized in 1 s, f = 1.76420. Structure minimized in 1 s, f = 1.85139. Structure minimized in 1 s, f = 1.82926. Structure minimized in 1 s, f = 4.65947. Structure minimized in 1 s, f = 2.21611. Structure minimized in 1 s, f = 4.48503. Structure minimized in 1 s, f = 3.42496. Structure minimized in 1 s, f = 2.70802. 100 structures finished in 7 s (0 s/structure). 20 structures selected. 17528 distance restraints added. 5380 of 17528 distance restraints, 5380 of 17528 assignments selected. 6206 of 17528 distance restraints, 6206 of 17528 assignments selected. Distance restraint file "cycle0.upl" written, 6206 upper limits, 6206 assignments. =================== NOE assignment cycle 1 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6532 upper limits added, 87/284 at lower/upper bound, average 4.06 A. 1113 duplicate distance restraints deleted. 1757 of 5419 distance restraints, 6741 of 16915 assignments selected. 1757 restraints: 1 unchanged, 1756 combined, 0 deleted. 5419 of 5419 distance restraints, 23652 of 23652 assignments selected. 1239 distance restraints deleted. Distance restraint file "cycle1.upl" written, 4180 upper limits, 21156 assignments. Distance bounds: All : 4180 100.0% Intraresidue, |i-j|=0 : 661 15.8% Sequential, |i-j|=1 : 568 13.6% Short-range, |i-j|<=1 : 1229 29.4% Medium-range, 1<|i-j|<5: 406 9.7% Long-range, |i-j|>=5 : 2545 60.9% Limit -2.99 A : 363 8.7% Limit 3.00-3.99 A : 2118 50.7% Limit 4.00-4.99 A : 1371 32.8% Limit 5.00-5.99 A : 267 6.4% Limit 6.00- A : 60 1.4% Ramachandran angle restraints for 106 residues added. Rotamer angle restraints for 156 residues added. Angle restraint file "cycle.aco" written, 1952 restraints for 368 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 45 s, f = 65.7354. Structure annealed in 41 s, f = 73.2949. Structure annealed in 46 s, f = 78.1547. Structure annealed in 46 s, f = 59.1813. Structure annealed in 46 s, f = 65.0225. Structure annealed in 45 s, f = 55.3073. Structure annealed in 47 s, f = 85.2348. Structure annealed in 46 s, f = 61.5075. Structure annealed in 46 s, f = 53.4483. Structure annealed in 46 s, f = 58.8138. Structure annealed in 47 s, f = 58.9601. Structure annealed in 47 s, f = 59.0919. Structure annealed in 47 s, f = 79.5083. Structure annealed in 47 s, f = 55.9170. Structure annealed in 48 s, f = 73.6494. Structure annealed in 48 s, f = 94.0358. Structure annealed in 47 s, f = 58.2145. Structure annealed in 48 s, f = 89.7556. Structure annealed in 48 s, f = 69.6730. Structure annealed in 46 s, f = 67.8695. Structure annealed in 46 s, f = 60.4547. Structure annealed in 47 s, f = 76.1829. Structure annealed in 46 s, f = 71.0990. Structure annealed in 47 s, f = 55.3829. Structure annealed in 45 s, f = 87.8256. Structure annealed in 47 s, f = 55.9495. Structure annealed in 46 s, f = 112.198. Structure annealed in 45 s, f = 56.2065. Structure annealed in 45 s, f = 66.3684. Structure annealed in 48 s, f = 67.5033. Structure annealed in 47 s, f = 147.885. Structure annealed in 45 s, f = 65.3131. Structure annealed in 46 s, f = 53.3149. Structure annealed in 45 s, f = 52.6175. Structure annealed in 46 s, f = 69.5903. Structure annealed in 48 s, f = 83.2797. Structure annealed in 46 s, f = 61.3806. Structure annealed in 45 s, f = 65.6182. Structure annealed in 46 s, f = 62.5654. Structure annealed in 46 s, f = 56.8479. Structure annealed in 46 s, f = 58.9977. Structure annealed in 47 s, f = 54.5509. Structure annealed in 45 s, f = 60.7540. Structure annealed in 46 s, f = 90.2389. Structure annealed in 46 s, f = 69.9603. Structure annealed in 47 s, f = 56.5276. Structure annealed in 47 s, f = 51.0359. Structure annealed in 46 s, f = 54.5965. Structure annealed in 47 s, f = 72.9101. Structure annealed in 47 s, f = 73.9749. Structure annealed in 47 s, f = 53.6779. Structure annealed in 46 s, f = 57.1788. Structure annealed in 48 s, f = 94.7332. Structure annealed in 40 s, f = 57.2194. Structure annealed in 45 s, f = 63.8653. Structure annealed in 44 s, f = 77.6951. Structure annealed in 45 s, f = 68.6385. Structure annealed in 46 s, f = 60.5539. Structure annealed in 47 s, f = 85.0500. Structure annealed in 48 s, f = 159.193. Structure annealed in 46 s, f = 89.7966. Structure annealed in 43 s, f = 68.0828. Structure annealed in 46 s, f = 75.6783. Structure annealed in 46 s, f = 52.8966. Structure annealed in 46 s, f = 66.0274. Structure annealed in 46 s, f = 55.7816. Structure annealed in 45 s, f = 79.7591. Structure annealed in 45 s, f = 55.6261. Structure annealed in 46 s, f = 75.6891. Structure annealed in 46 s, f = 67.6733. Structure annealed in 45 s, f = 58.0981. Structure annealed in 46 s, f = 63.6871. Structure annealed in 46 s, f = 54.3242. Structure annealed in 46 s, f = 54.6022. Structure annealed in 46 s, f = 79.7795. Structure annealed in 45 s, f = 57.5982. Structure annealed in 41 s, f = 70.5206. Structure annealed in 46 s, f = 52.8888. Structure annealed in 43 s, f = 59.4102. Structure annealed in 45 s, f = 57.7226. Structure annealed in 39 s, f = 68.7858. Structure annealed in 43 s, f = 73.7170. Structure annealed in 44 s, f = 64.1798. Structure annealed in 39 s, f = 65.3512. Structure annealed in 46 s, f = 114.528. Structure annealed in 45 s, f = 87.4572. Structure annealed in 46 s, f = 72.8484. Structure annealed in 44 s, f = 83.3162. Structure annealed in 44 s, f = 54.6718. Structure annealed in 39 s, f = 60.2911. Structure annealed in 46 s, f = 77.7250. Structure annealed in 40 s, f = 57.4939. Structure annealed in 39 s, f = 77.1784. Structure annealed in 45 s, f = 51.4940. Structure annealed in 46 s, f = 56.2750. Structure annealed in 46 s, f = 64.3821. Structure annealed in 45 s, f = 55.1847. Structure annealed in 45 s, f = 73.1630. 100 structures finished in 98 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 51.04 537 0.0306 1.24 20 25.5 0.39 4 1.8819 12.12 2 51.49 536 0.0307 1.23 20 26.7 0.42 5 1.9626 12.86 3 52.62 522 0.0311 1.24 23 27.0 0.38 5 1.9296 12.99 4 52.89 549 0.0310 1.14 27 27.6 0.45 7 1.9441 13.04 5 52.90 562 0.0312 1.21 23 26.7 0.38 3 1.5014 10.65 6 53.32 550 0.0308 1.22 25 29.6 0.44 4 1.7814 12.16 7 53.45 533 0.0307 1.38 31 31.8 0.42 7 2.0858 13.28 8 53.68 549 0.0313 1.29 23 27.4 0.41 7 2.1518 14.84 9 54.32 551 0.0316 1.18 19 28.6 0.42 6 1.8824 10.49 10 54.55 528 0.0313 1.28 30 30.8 0.38 5 2.0701 12.83 11 54.60 547 0.0311 1.20 29 30.5 0.45 4 1.9382 12.61 12 54.60 540 0.0314 1.24 28 29.3 0.45 6 2.2073 13.71 13 54.67 533 0.0316 1.26 27 28.7 0.33 6 1.8594 11.11 14 55.18 547 0.0318 1.26 23 27.8 0.38 6 1.9708 10.33 15 55.31 544 0.0315 1.25 31 30.4 0.44 7 1.9502 10.60 16 55.38 525 0.0316 1.23 30 29.5 0.39 7 1.9577 11.62 17 55.59 544 0.0319 1.29 25 29.3 0.43 6 1.8798 10.99 18 55.63 556 0.0319 1.27 23 28.0 0.42 4 1.7901 10.49 19 55.78 555 0.0316 1.15 29 32.6 0.33 6 2.0380 13.22 20 55.92 551 0.0319 1.17 28 29.0 0.44 6 1.9412 13.15 Ave 54.15 543 0.0313 1.24 26 28.8 0.41 6 1.9362 12.16 +/- 1.39 11 0.0004 0.05 4 1.8 0.04 1 0.1454 1.26 Min 51.04 522 0.0306 1.14 19 25.5 0.33 3 1.5014 10.33 Max 55.92 562 0.0319 1.38 31 32.6 0.45 7 2.2073 14.84 Cut 0.02 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 346 s =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle1.upl" read, 4180 upper limits, 21156 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6548 upper limits added, 88/284 at lower/upper bound, average 4.06 A. 1826 duplicate distance restraints deleted. 1602 of 4722 distance restraints, 2669 of 8134 assignments selected. 1598 restraints: 2 unchanged, 1596 combined, 0 deleted. 4718 of 4718 distance restraints, 10783 of 10783 assignments selected. 1119 distance restraints deleted. Distance restraint file "cycle2.upl" written, 3599 upper limits, 8924 assignments. Distance bounds: All : 3599 100.0% Intraresidue, |i-j|=0 : 765 21.3% Sequential, |i-j|=1 : 785 21.8% Short-range, |i-j|<=1 : 1550 43.1% Medium-range, 1<|i-j|<5: 757 21.0% Long-range, |i-j|>=5 : 1292 35.9% Limit -2.99 A : 354 9.8% Limit 3.00-3.99 A : 1814 50.4% Limit 4.00-4.99 A : 1152 32.0% Limit 5.00-5.99 A : 227 6.3% Limit 6.00- A : 50 1.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Distance restraint file "cycle2.upl" read, 3599 upper limits, 8924 assignments. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 5 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 5 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1952 restraints for 368 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 26 s, f = 48.9904. Structure annealed in 27 s, f = 54.5599. Structure annealed in 26 s, f = 47.1772. Structure annealed in 27 s, f = 64.5818. Structure annealed in 27 s, f = 51.1189. Structure annealed in 27 s, f = 60.4102. Structure annealed in 27 s, f = 49.3795. Structure annealed in 27 s, f = 49.9293. Structure annealed in 27 s, f = 46.1063. Structure annealed in 26 s, f = 57.5204. Structure annealed in 26 s, f = 43.9685. Structure annealed in 27 s, f = 64.4373. Structure annealed in 27 s, f = 49.0286. Structure annealed in 27 s, f = 52.8633. Structure annealed in 27 s, f = 59.9151. Structure annealed in 26 s, f = 52.1078. Structure annealed in 27 s, f = 51.1751. Structure annealed in 27 s, f = 68.2099. Structure annealed in 26 s, f = 43.1875. Structure annealed in 27 s, f = 56.0585. Structure annealed in 27 s, f = 49.4827. Structure annealed in 26 s, f = 45.7628. Structure annealed in 27 s, f = 48.0904. Structure annealed in 26 s, f = 45.9120. Structure annealed in 27 s, f = 47.6235. Structure annealed in 26 s, f = 48.6766. Structure annealed in 27 s, f = 48.3865. Structure annealed in 26 s, f = 58.1904. Structure annealed in 27 s, f = 50.5558. Structure annealed in 26 s, f = 45.3322. Structure annealed in 26 s, f = 44.6005. Structure annealed in 27 s, f = 46.6104. Structure annealed in 27 s, f = 45.5628. Structure annealed in 27 s, f = 58.8861. Structure annealed in 27 s, f = 62.1842. Structure annealed in 26 s, f = 47.5933. Structure annealed in 27 s, f = 46.5470. Structure annealed in 27 s, f = 98.1841. Structure annealed in 27 s, f = 53.3797. Structure annealed in 27 s, f = 76.6613. Structure annealed in 27 s, f = 50.6752. Structure annealed in 26 s, f = 47.4591. Structure annealed in 27 s, f = 46.8984. Structure annealed in 27 s, f = 58.3424. Structure annealed in 27 s, f = 49.6131. Structure annealed in 26 s, f = 48.5351. Structure annealed in 27 s, f = 45.8758. Structure annealed in 27 s, f = 51.6303. Structure annealed in 27 s, f = 45.3232. Structure annealed in 27 s, f = 47.0961. Structure annealed in 27 s, f = 52.2582. Structure annealed in 27 s, f = 50.5213. Structure annealed in 27 s, f = 47.1684. Structure annealed in 26 s, f = 49.3186. Structure annealed in 26 s, f = 45.8627. Structure annealed in 26 s, f = 49.3733. Structure annealed in 27 s, f = 45.5292. Structure annealed in 26 s, f = 45.3696. Structure annealed in 27 s, f = 46.2457. Structure annealed in 26 s, f = 55.0501. Structure annealed in 27 s, f = 49.9708. Structure annealed in 26 s, f = 52.0252. Structure annealed in 26 s, f = 56.1977. Structure annealed in 26 s, f = 48.5959. Structure annealed in 27 s, f = 47.9880. Structure annealed in 27 s, f = 46.5611. Structure annealed in 27 s, f = 49.3433. Structure annealed in 26 s, f = 49.1265. Structure annealed in 26 s, f = 53.0476. Structure annealed in 27 s, f = 140.958. Structure annealed in 27 s, f = 63.2582. Structure annealed in 27 s, f = 54.1066. Structure annealed in 27 s, f = 55.1449. Structure annealed in 27 s, f = 50.0304. Structure annealed in 27 s, f = 57.2158. Structure annealed in 27 s, f = 49.4458. Structure annealed in 27 s, f = 58.5044. Structure annealed in 26 s, f = 50.7485. Structure annealed in 26 s, f = 57.1324. Structure annealed in 27 s, f = 51.8748. Structure annealed in 26 s, f = 42.3450. Structure annealed in 26 s, f = 47.1998. Structure annealed in 27 s, f = 60.7228. Structure annealed in 26 s, f = 45.7719. Structure annealed in 27 s, f = 47.0707. Structure annealed in 27 s, f = 53.1220. Structure annealed in 26 s, f = 45.9630. Structure annealed in 27 s, f = 49.9282. Structure annealed in 26 s, f = 46.5561. Structure annealed in 26 s, f = 45.6341. Structure annealed in 26 s, f = 43.0450. Structure annealed in 26 s, f = 58.8902. Structure annealed in 27 s, f = 69.2457. Structure annealed in 26 s, f = 57.6017. Structure annealed in 26 s, f = 46.6436. Structure annealed in 27 s, f = 57.7468. Structure annealed in 26 s, f = 57.3646. 100 structures finished in 58 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.34 487 0.0411 1.36 19 21.1 0.32 3 1.8925 13.14 2 43.05 482 0.0413 1.36 17 21.8 0.33 3 1.8574 11.72 3 43.19 485 0.0416 1.36 15 21.7 0.32 4 1.7404 12.08 4 43.97 491 0.0418 1.33 16 22.7 0.30 3 1.7789 11.66 5 44.60 474 0.0416 1.38 17 23.3 0.39 5 2.1172 13.46 6 45.32 477 0.0419 1.30 20 24.8 0.40 6 1.8837 11.15 7 45.33 488 0.0420 1.28 18 24.2 0.34 6 2.1778 13.54 8 45.37 485 0.0423 1.35 17 25.0 0.32 5 1.7909 11.22 9 45.53 470 0.0425 1.20 19 22.5 0.35 4 1.9201 14.74 10 45.56 478 0.0421 1.24 22 24.2 0.40 5 1.7986 12.16 11 45.63 496 0.0421 1.23 21 24.4 0.40 7 2.0446 13.35 12 45.76 513 0.0424 1.22 17 23.9 0.33 5 2.0621 14.03 13 45.77 491 0.0423 1.26 19 23.7 0.39 6 1.7840 12.68 14 45.86 482 0.0426 1.35 20 23.1 0.34 3 1.8585 13.72 15 45.88 489 0.0422 1.17 22 24.5 0.40 6 1.8244 9.41 16 45.89 513 0.0423 1.25 20 23.7 0.38 6 1.9917 11.99 17 45.91 488 0.0425 1.39 22 23.8 0.35 4 1.8469 12.14 18 45.96 479 0.0428 1.28 16 21.1 0.43 4 1.8551 13.71 19 46.11 505 0.0426 1.21 20 23.2 0.34 5 2.0172 13.95 20 46.25 495 0.0424 1.26 19 25.7 0.41 7 2.0061 12.69 Ave 45.16 488 0.0421 1.29 19 23.4 0.36 5 1.9124 12.63 +/- 1.10 11 0.0004 0.07 2 1.2 0.04 1 0.1209 1.23 Min 42.34 470 0.0411 1.17 15 21.1 0.30 3 1.7404 9.41 Max 46.25 513 0.0428 1.39 22 25.7 0.43 7 2.1778 14.74 Cut 0.02 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 78 s =================== NOE assignment cycle 3 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle2.upl" read, 3599 upper limits, 8924 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6493 upper limits added, 88/284 at lower/upper bound, average 4.06 A. 2074 duplicate distance restraints deleted. 1041 distance restraints deleted. Distance restraint file "cycle3.upl" written, 3378 upper limits, 5206 assignments. Distance bounds: All : 3378 100.0% Intraresidue, |i-j|=0 : 765 22.6% Sequential, |i-j|=1 : 753 22.3% Short-range, |i-j|<=1 : 1518 44.9% Medium-range, 1<|i-j|<5: 688 20.4% Long-range, |i-j|>=5 : 1172 34.7% Limit -2.99 A : 257 7.6% Limit 3.00-3.99 A : 1205 35.7% Limit 4.00-4.99 A : 1327 39.3% Limit 5.00-5.99 A : 442 13.1% Limit 6.00- A : 144 4.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Distance restraint file "cycle3.upl" read, 3378 upper limits, 5206 assignments. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 21 s, f = 72.3688. Structure annealed in 21 s, f = 77.5022. Structure annealed in 21 s, f = 71.8332. Structure annealed in 21 s, f = 77.0090. Structure annealed in 21 s, f = 74.1882. Structure annealed in 21 s, f = 78.8790. Structure annealed in 21 s, f = 76.9009. Structure annealed in 21 s, f = 72.6619. Structure annealed in 21 s, f = 76.2417. Structure annealed in 21 s, f = 81.0355. Structure annealed in 21 s, f = 71.5482. Structure annealed in 21 s, f = 82.2321. Structure annealed in 21 s, f = 72.6871. Structure annealed in 21 s, f = 75.3659. Structure annealed in 21 s, f = 70.8399. Structure annealed in 21 s, f = 74.5276. Structure annealed in 21 s, f = 72.2112. Structure annealed in 21 s, f = 77.1060. Structure annealed in 21 s, f = 71.8901. Structure annealed in 21 s, f = 81.8062. Structure annealed in 21 s, f = 97.4194. Structure annealed in 21 s, f = 72.0059. Structure annealed in 21 s, f = 80.3876. Structure annealed in 21 s, f = 91.1404. Structure annealed in 21 s, f = 71.2838. Structure annealed in 21 s, f = 82.5114. Structure annealed in 21 s, f = 76.9486. Structure annealed in 21 s, f = 93.8643. Structure annealed in 21 s, f = 95.3604. Structure annealed in 21 s, f = 82.1895. Structure annealed in 21 s, f = 80.4733. Structure annealed in 21 s, f = 78.3105. Structure annealed in 21 s, f = 82.8628. Structure annealed in 22 s, f = 171.439. Structure annealed in 21 s, f = 78.2711. Structure annealed in 21 s, f = 70.2220. Structure annealed in 21 s, f = 80.1985. Structure annealed in 21 s, f = 95.9184. Structure annealed in 21 s, f = 76.1753. Structure annealed in 21 s, f = 77.4497. Structure annealed in 21 s, f = 124.804. Structure annealed in 21 s, f = 71.7298. Structure annealed in 21 s, f = 80.7897. Structure annealed in 21 s, f = 92.8790. Structure annealed in 21 s, f = 70.7975. Structure annealed in 21 s, f = 73.4252. Structure annealed in 21 s, f = 78.8569. Structure annealed in 21 s, f = 73.5876. Structure annealed in 21 s, f = 78.0501. Structure annealed in 21 s, f = 73.7309. Structure annealed in 21 s, f = 81.8789. Structure annealed in 21 s, f = 86.5039. Structure annealed in 21 s, f = 78.9765. Structure annealed in 21 s, f = 73.5254. Structure annealed in 21 s, f = 69.7841. Structure annealed in 22 s, f = 155.510. Structure annealed in 21 s, f = 85.4292. Structure annealed in 21 s, f = 70.8144. Structure annealed in 21 s, f = 79.8519. Structure annealed in 21 s, f = 80.9333. Structure annealed in 21 s, f = 75.6918. Structure annealed in 21 s, f = 73.3495. Structure annealed in 21 s, f = 73.9428. Structure annealed in 21 s, f = 91.3354. Structure annealed in 21 s, f = 72.1123. Structure annealed in 21 s, f = 75.0880. Structure annealed in 21 s, f = 70.2481. Structure annealed in 21 s, f = 73.4117. Structure annealed in 21 s, f = 79.3419. Structure annealed in 21 s, f = 89.8861. Structure annealed in 21 s, f = 82.4128. Structure annealed in 21 s, f = 74.6132. Structure annealed in 21 s, f = 81.2286. Structure annealed in 21 s, f = 78.9831. Structure annealed in 21 s, f = 71.9551. Structure annealed in 21 s, f = 72.9380. Structure annealed in 21 s, f = 73.5790. Structure annealed in 21 s, f = 71.4168. Structure annealed in 21 s, f = 97.4225. Structure annealed in 21 s, f = 84.2740. Structure annealed in 21 s, f = 79.0566. Structure annealed in 21 s, f = 73.0470. Structure annealed in 21 s, f = 75.3322. Structure annealed in 21 s, f = 72.8182. Structure annealed in 21 s, f = 71.7404. Structure annealed in 21 s, f = 72.4609. Structure annealed in 21 s, f = 85.9863. Structure annealed in 21 s, f = 80.3626. Structure annealed in 21 s, f = 74.0289. Structure annealed in 21 s, f = 72.9965. Structure annealed in 21 s, f = 72.3599. Structure annealed in 21 s, f = 95.6874. Structure annealed in 21 s, f = 91.4571. Structure annealed in 21 s, f = 79.7690. Structure annealed in 21 s, f = 72.6819. Structure annealed in 21 s, f = 96.1838. Structure annealed in 21 s, f = 97.2157. Structure annealed in 21 s, f = 81.4291. 100 structures finished in 46 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 69.78 584 0.0707 0.98 43 34.6 0.46 3 2.2278 16.62 2 70.22 566 0.0709 0.97 40 35.1 0.45 3 2.2296 17.06 3 70.25 578 0.0708 0.99 41 34.8 0.45 6 2.1461 14.59 4 70.80 569 0.0711 0.99 43 36.1 0.46 3 2.1643 15.74 5 70.81 567 0.0708 1.01 47 35.5 0.45 7 2.2474 17.37 6 70.84 579 0.0711 1.29 43 35.6 0.45 6 2.0714 14.82 7 70.90 579 0.0705 1.03 47 37.1 0.47 6 2.3790 17.95 8 71.28 588 0.0712 0.99 43 36.3 0.46 5 2.3049 16.96 9 71.42 582 0.0712 0.97 44 36.4 0.46 5 2.2559 16.37 10 71.55 577 0.0714 0.96 45 34.8 0.46 6 2.2959 16.82 11 71.73 575 0.0711 1.05 48 37.7 0.47 6 2.3318 16.81 12 71.74 592 0.0718 1.03 44 34.6 0.46 5 2.1264 16.66 13 71.83 578 0.0711 0.98 46 36.6 0.45 6 2.3175 17.81 14 71.89 575 0.0714 0.96 42 37.3 0.46 6 2.0625 16.91 15 71.95 591 0.0712 1.01 46 37.2 0.47 5 2.3497 17.61 16 72.01 580 0.0719 1.00 42 35.4 0.45 5 2.1642 15.03 17 72.11 573 0.0721 1.20 42 35.4 0.44 6 2.1479 14.50 18 72.21 586 0.0719 0.98 48 36.2 0.44 6 2.2317 14.14 19 72.36 571 0.0722 0.98 41 35.3 0.46 3 2.1432 16.77 20 72.37 567 0.0719 1.00 46 35.7 0.45 6 2.2914 16.35 Ave 71.40 578 0.0713 1.02 44 35.9 0.46 5 2.2244 16.35 +/- 0.74 8 0.0005 0.08 2 0.9 0.01 1 0.0902 1.12 Min 69.78 566 0.0705 0.96 40 34.6 0.44 3 2.0625 14.14 Max 72.37 592 0.0722 1.29 48 37.7 0.47 7 2.3790 17.95 Cut 0.02 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 65 s =================== NOE assignment cycle 4 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle3.upl" read, 3378 upper limits, 5206 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6490 upper limits added, 80/290 at lower/upper bound, average 4.13 A. 2227 duplicate distance restraints deleted. 1015 distance restraints deleted. Distance restraint file "cycle4.upl" written, 3248 upper limits, 4776 assignments. Distance bounds: All : 3248 100.0% Intraresidue, |i-j|=0 : 728 22.4% Sequential, |i-j|=1 : 719 22.1% Short-range, |i-j|<=1 : 1447 44.6% Medium-range, 1<|i-j|<5: 680 20.9% Long-range, |i-j|>=5 : 1121 34.5% Limit -2.99 A : 203 6.3% Limit 3.00-3.99 A : 1018 31.3% Limit 4.00-4.99 A : 1338 41.2% Limit 5.00-5.99 A : 545 16.8% Limit 6.00- A : 141 4.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 7.24094. Structure annealed in 19 s, f = 4.06385. Structure annealed in 20 s, f = 4.99747. Structure annealed in 20 s, f = 8.42517. Structure annealed in 19 s, f = 11.0009. Structure annealed in 20 s, f = 14.8614. Structure annealed in 20 s, f = 9.52845. Structure annealed in 19 s, f = 5.51709. Structure annealed in 20 s, f = 11.8524. Structure annealed in 19 s, f = 6.37026. Structure annealed in 19 s, f = 5.42712. Structure annealed in 20 s, f = 6.86028. Structure annealed in 20 s, f = 6.87291. Structure annealed in 20 s, f = 6.44542. Structure annealed in 19 s, f = 5.25156. Structure annealed in 19 s, f = 7.53011. Structure annealed in 20 s, f = 4.66221. Structure annealed in 19 s, f = 4.55240. Structure annealed in 20 s, f = 6.34129. Structure annealed in 20 s, f = 9.66947. Structure annealed in 19 s, f = 10.4402. Structure annealed in 19 s, f = 8.42786. Structure annealed in 19 s, f = 4.99106. Structure annealed in 20 s, f = 5.29683. Structure annealed in 20 s, f = 13.7172. Structure annealed in 20 s, f = 12.4755. Structure annealed in 19 s, f = 6.40708. Structure annealed in 19 s, f = 7.61557. Structure annealed in 19 s, f = 5.64002. Structure annealed in 20 s, f = 9.59445. Structure annealed in 20 s, f = 5.72562. Structure annealed in 19 s, f = 9.78631. Structure annealed in 20 s, f = 12.0431. Structure annealed in 20 s, f = 7.34652. Structure annealed in 20 s, f = 5.12881. Structure annealed in 20 s, f = 13.7656. Structure annealed in 19 s, f = 5.37510. Structure annealed in 20 s, f = 39.3928. Structure annealed in 20 s, f = 5.89705. Structure annealed in 19 s, f = 5.39988. Structure annealed in 19 s, f = 7.36287. Structure annealed in 19 s, f = 8.60480. Structure annealed in 19 s, f = 6.45365. Structure annealed in 19 s, f = 4.83787. Structure annealed in 19 s, f = 4.64197. Structure annealed in 20 s, f = 51.9368. Structure annealed in 19 s, f = 5.13186. Structure annealed in 20 s, f = 16.4253. Structure annealed in 20 s, f = 8.90641. Structure annealed in 20 s, f = 5.01921. Structure annealed in 19 s, f = 12.0994. Structure annealed in 20 s, f = 7.41248. Structure annealed in 19 s, f = 5.50390. Structure annealed in 19 s, f = 6.99654. Structure annealed in 19 s, f = 12.2132. Structure annealed in 20 s, f = 6.48275. Structure annealed in 20 s, f = 15.0517. Structure annealed in 20 s, f = 22.3374. Structure annealed in 20 s, f = 7.63723. Structure annealed in 20 s, f = 11.6124. Structure annealed in 20 s, f = 6.03495. Structure annealed in 19 s, f = 4.44897. Structure annealed in 19 s, f = 6.74574. Structure annealed in 19 s, f = 7.56928. Structure annealed in 20 s, f = 9.08538. Structure annealed in 19 s, f = 5.69427. Structure annealed in 20 s, f = 7.17015. Structure annealed in 19 s, f = 4.42127. Structure annealed in 19 s, f = 4.97515. Structure annealed in 19 s, f = 6.03011. Structure annealed in 19 s, f = 4.73033. Structure annealed in 19 s, f = 14.8845. Structure annealed in 19 s, f = 5.10389. Structure annealed in 20 s, f = 4.58995. Structure annealed in 19 s, f = 9.73481. Structure annealed in 19 s, f = 10.8806. Structure annealed in 20 s, f = 9.43541. Structure annealed in 20 s, f = 5.91725. Structure annealed in 20 s, f = 7.24052. Structure annealed in 19 s, f = 7.91707. Structure annealed in 19 s, f = 4.36246. Structure annealed in 19 s, f = 4.69037. Structure annealed in 19 s, f = 8.27666. Structure annealed in 19 s, f = 5.70699. Structure annealed in 19 s, f = 5.38818. Structure annealed in 20 s, f = 7.50642. Structure annealed in 20 s, f = 5.02575. Structure annealed in 20 s, f = 5.66115. Structure annealed in 19 s, f = 7.80624. Structure annealed in 19 s, f = 10.8487. Structure annealed in 19 s, f = 4.27206. Structure annealed in 20 s, f = 12.6058. Structure annealed in 19 s, f = 7.76664. Structure annealed in 19 s, f = 6.45959. Structure annealed in 19 s, f = 6.83633. Structure annealed in 19 s, f = 8.67752. Structure annealed in 19 s, f = 4.97248. Structure annealed in 20 s, f = 19.0602. 100 structures finished in 43 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.06 143 0.0095 0.25 11 12.1 0.33 2 0.7837 5.84 2 4.27 158 0.0105 0.33 11 12.5 0.33 2 0.8002 5.63 3 4.36 164 0.0106 0.27 12 12.7 0.33 2 0.9089 5.96 4 4.42 161 0.0109 0.24 13 12.0 0.33 2 0.8927 5.88 5 4.45 172 0.0105 0.24 13 12.6 0.32 1 0.8697 6.00 6 4.55 162 0.0109 0.25 12 12.7 0.33 2 0.9118 6.21 7 4.59 166 0.0109 0.32 11 13.3 0.33 2 0.8592 5.59 8 4.64 170 0.0109 0.29 11 13.8 0.33 2 0.8529 5.58 9 4.66 154 0.0115 0.40 13 12.5 0.33 1 0.8832 5.70 10 4.69 161 0.0116 0.35 10 13.3 0.33 1 0.8189 5.59 11 4.73 168 0.0113 0.35 11 13.6 0.33 2 0.8844 5.45 12 4.84 164 0.0111 0.26 12 13.6 0.33 1 0.9226 5.68 13 4.97 163 0.0118 0.32 13 13.3 0.33 1 0.9560 6.17 14 4.98 159 0.0125 0.48 12 12.4 0.33 1 0.8594 5.99 15 4.99 158 0.0113 0.27 13 14.0 0.33 2 0.9480 5.92 16 5.00 161 0.0115 0.34 13 13.3 0.34 2 0.9320 5.85 17 5.02 170 0.0125 0.46 13 12.9 0.32 2 0.8771 5.76 18 5.03 165 0.0115 0.30 13 14.1 0.33 2 0.9579 5.79 19 5.10 190 0.0134 0.36 10 13.5 0.33 1 0.7257 5.35 20 5.13 171 0.0125 0.34 11 13.7 0.33 2 0.7953 5.48 Ave 4.72 164 0.0114 0.32 12 13.1 0.33 2 0.8720 5.77 +/- 0.30 9 0.0009 0.07 1 0.6 0.00 0 0.0607 0.23 Min 4.06 143 0.0095 0.24 10 12.0 0.32 1 0.7257 5.35 Max 5.13 190 0.0134 0.48 13 14.1 0.34 2 0.9579 6.21 Cut 0.02 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 60 s =================== NOE assignment cycle 5 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle4.upl" read, 3248 upper limits, 4776 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6474 upper limits added, 82/299 at lower/upper bound, average 4.14 A. 2380 duplicate distance restraints deleted. 967 distance restraints deleted. Distance restraint file "cycle5.upl" written, 3127 upper limits, 4248 assignments. Distance bounds: All : 3127 100.0% Intraresidue, |i-j|=0 : 736 23.5% Sequential, |i-j|=1 : 689 22.0% Short-range, |i-j|<=1 : 1425 45.6% Medium-range, 1<|i-j|<5: 657 21.0% Long-range, |i-j|>=5 : 1045 33.4% Limit -2.99 A : 194 6.2% Limit 3.00-3.99 A : 971 31.1% Limit 4.00-4.99 A : 1260 40.3% Limit 5.00-5.99 A : 551 17.6% Limit 6.00- A : 148 4.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 18 s, f = 8.41855. Structure annealed in 18 s, f = 2.71440. Structure annealed in 19 s, f = 2.78801. Structure annealed in 19 s, f = 3.75000. Structure annealed in 19 s, f = 4.48506. Structure annealed in 18 s, f = 5.30347. Structure annealed in 18 s, f = 4.47423. Structure annealed in 19 s, f = 3.07307. Structure annealed in 19 s, f = 4.31581. Structure annealed in 19 s, f = 3.15676. Structure annealed in 19 s, f = 55.8734. Structure annealed in 19 s, f = 5.02947. Structure annealed in 19 s, f = 7.22604. Structure annealed in 19 s, f = 3.31447. Structure annealed in 19 s, f = 2.34086. Structure annealed in 19 s, f = 2.92948. Structure annealed in 19 s, f = 48.6047. Structure annealed in 19 s, f = 2.62323. Structure annealed in 19 s, f = 4.18963. Structure annealed in 18 s, f = 3.47777. Structure annealed in 18 s, f = 4.87592. Structure annealed in 19 s, f = 3.30500. Structure annealed in 19 s, f = 2.81186. Structure annealed in 18 s, f = 4.78771. Structure annealed in 19 s, f = 14.9836. Structure annealed in 19 s, f = 3.42135. Structure annealed in 19 s, f = 8.30972. Structure annealed in 19 s, f = 4.61435. Structure annealed in 19 s, f = 2.82743. Structure annealed in 18 s, f = 4.08258. Structure annealed in 19 s, f = 7.76129. Structure annealed in 19 s, f = 3.57627. Structure annealed in 19 s, f = 3.39197. Structure annealed in 18 s, f = 3.33846. Structure annealed in 18 s, f = 4.13835. Structure annealed in 19 s, f = 3.80331. Structure annealed in 19 s, f = 8.75583. Structure annealed in 19 s, f = 3.60828. Structure annealed in 19 s, f = 3.03180. Structure annealed in 19 s, f = 4.47746. Structure annealed in 19 s, f = 4.36355. Structure annealed in 18 s, f = 3.10785. Structure annealed in 19 s, f = 3.14389. Structure annealed in 19 s, f = 4.88273. Structure annealed in 19 s, f = 3.63618. Structure annealed in 19 s, f = 2.95466. Structure annealed in 18 s, f = 4.07902. Structure annealed in 19 s, f = 3.56057. Structure annealed in 18 s, f = 2.35012. Structure annealed in 19 s, f = 3.96215. Structure annealed in 19 s, f = 2.74846. Structure annealed in 18 s, f = 5.54285. Structure annealed in 19 s, f = 4.66036. Structure annealed in 18 s, f = 2.67366. Structure annealed in 18 s, f = 2.66624. Structure annealed in 18 s, f = 2.65927. Structure annealed in 18 s, f = 3.97051. Structure annealed in 19 s, f = 2.65474. Structure annealed in 18 s, f = 2.77101. Structure annealed in 19 s, f = 4.69258. Structure annealed in 18 s, f = 2.64707. Structure annealed in 19 s, f = 6.57627. Structure annealed in 19 s, f = 6.01853. Structure annealed in 19 s, f = 61.9147. Structure annealed in 19 s, f = 3.71181. Structure annealed in 19 s, f = 5.34302. Structure annealed in 19 s, f = 4.04159. Structure annealed in 19 s, f = 13.7964. Structure annealed in 19 s, f = 4.17821. Structure annealed in 18 s, f = 5.74616. Structure annealed in 18 s, f = 2.79359. Structure annealed in 19 s, f = 4.96125. Structure annealed in 19 s, f = 5.00494. Structure annealed in 19 s, f = 6.31188. Structure annealed in 19 s, f = 4.07425. Structure annealed in 18 s, f = 6.03143. Structure annealed in 18 s, f = 3.45979. Structure annealed in 18 s, f = 3.95356. Structure annealed in 19 s, f = 4.31765. Structure annealed in 19 s, f = 2.71019. Structure annealed in 19 s, f = 4.85174. Structure annealed in 18 s, f = 3.41924. Structure annealed in 19 s, f = 7.92864. Structure annealed in 19 s, f = 3.75207. Structure annealed in 19 s, f = 7.49063. Structure annealed in 19 s, f = 3.76673. Structure annealed in 18 s, f = 4.72237. Structure annealed in 19 s, f = 3.96686. Structure annealed in 18 s, f = 3.45797. Structure annealed in 19 s, f = 3.83035. Structure annealed in 19 s, f = 5.80561. Structure annealed in 19 s, f = 2.26969. Structure annealed in 19 s, f = 6.00883. Structure annealed in 18 s, f = 3.34555. Structure annealed in 18 s, f = 2.80693. Structure annealed in 18 s, f = 7.75825. Structure annealed in 19 s, f = 2.98923. Structure annealed in 18 s, f = 3.37466. 100 structures finished in 42 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.27 64 0.0075 0.62 6 7.7 0.32 0 0.4879 3.33 2 2.34 70 0.0076 0.60 7 8.1 0.32 0 0.4943 3.30 3 2.35 74 0.0076 0.59 7 7.8 0.31 0 0.4891 3.32 4 2.62 83 0.0081 0.58 9 8.6 0.32 0 0.5523 3.62 5 2.65 70 0.0096 0.58 8 7.8 0.31 0 0.4968 3.49 6 2.65 85 0.0081 0.56 9 8.6 0.32 0 0.5904 3.23 7 2.66 75 0.0093 0.58 8 8.1 0.31 0 0.4680 3.18 8 2.67 66 0.0074 0.57 11 8.5 0.31 0 0.4995 3.40 9 2.67 61 0.0095 0.60 7 8.3 0.32 0 0.5023 3.18 10 2.71 88 0.0083 0.57 9 8.8 0.33 0 0.4816 3.28 11 2.71 74 0.0082 0.58 8 8.4 0.34 0 0.5374 3.49 12 2.75 91 0.0096 0.63 8 8.8 0.31 0 0.4499 3.23 13 2.77 74 0.0096 0.57 8 8.5 0.31 0 0.5142 3.12 14 2.79 83 0.0093 0.57 8 8.3 0.35 0 0.4896 3.15 15 2.79 74 0.0101 0.58 8 8.1 0.31 0 0.4742 3.23 16 2.81 76 0.0078 0.60 9 8.7 0.34 0 0.4995 3.19 17 2.81 72 0.0102 0.62 7 8.2 0.32 0 0.4883 3.17 18 2.83 79 0.0100 0.59 7 8.3 0.32 0 0.4759 3.13 19 2.93 80 0.0104 0.58 8 8.5 0.32 0 0.4909 3.37 20 2.95 76 0.0105 0.58 8 8.2 0.32 0 0.5442 3.42 Ave 2.69 76 0.0089 0.59 8 8.3 0.32 0 0.5013 3.29 +/- 0.18 8 0.0011 0.02 1 0.3 0.01 0 0.0318 0.13 Min 2.27 61 0.0074 0.56 6 7.7 0.31 0 0.4499 3.12 Max 2.95 91 0.0105 0.63 11 8.8 0.35 0 0.5904 3.62 Cut 0.02 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 60 s =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle5.upl" read, 3127 upper limits, 4248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6463 upper limits added, 81/303 at lower/upper bound, average 4.15 A. 2462 duplicate distance restraints deleted. 949 distance restraints deleted. Distance restraint file "cycle6.upl" written, 3052 upper limits, 3930 assignments. Distance bounds: All : 3052 100.0% Intraresidue, |i-j|=0 : 723 23.7% Sequential, |i-j|=1 : 680 22.3% Short-range, |i-j|<=1 : 1403 46.0% Medium-range, 1<|i-j|<5: 644 21.1% Long-range, |i-j|>=5 : 1005 32.9% Limit -2.99 A : 193 6.3% Limit 3.00-3.99 A : 936 30.7% Limit 4.00-4.99 A : 1216 39.8% Limit 5.00-5.99 A : 555 18.2% Limit 6.00- A : 149 4.9% Distance restraint file "cycle6.upl" read, 3052 upper limits, 3930 assignments. Angle restraint file "cycle.aco" read, 1952 restraints for 368 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 18 s, f = 2.57944. Structure annealed in 18 s, f = 5.43450. Structure annealed in 18 s, f = 2.67848. Structure annealed in 18 s, f = 2.54667. Structure annealed in 18 s, f = 3.17864. Structure annealed in 18 s, f = 6.50054. Structure annealed in 18 s, f = 2.02376. Structure annealed in 18 s, f = 2.92988. Structure annealed in 18 s, f = 6.52304. Structure annealed in 18 s, f = 2.05954. Structure annealed in 18 s, f = 2.95830. Structure annealed in 18 s, f = 2.82896. Structure annealed in 18 s, f = 2.40639. Structure annealed in 18 s, f = 2.53087. Structure annealed in 18 s, f = 4.62261. Structure annealed in 18 s, f = 1.60424. Structure annealed in 18 s, f = 1.24947. Structure annealed in 18 s, f = 4.88707. Structure annealed in 18 s, f = 2.18996. Structure annealed in 18 s, f = 16.1572. Structure annealed in 18 s, f = 2.30353. Structure annealed in 18 s, f = 3.62586. Structure annealed in 18 s, f = 2.78280. Structure annealed in 18 s, f = 6.96509. Structure annealed in 18 s, f = 4.83455. Structure annealed in 18 s, f = 1.84134. Structure annealed in 18 s, f = 1.76874. Structure annealed in 18 s, f = 2.59548. Structure annealed in 18 s, f = 4.52137. Structure annealed in 18 s, f = 2.08985. Structure annealed in 18 s, f = 4.17118. Structure annealed in 18 s, f = 4.07960. Structure annealed in 18 s, f = 1.93151. Structure annealed in 18 s, f = 5.67367. Structure annealed in 18 s, f = 2.73009. Structure annealed in 18 s, f = 1.90000. Structure annealed in 18 s, f = 6.50148. Structure annealed in 18 s, f = 5.88765. Structure annealed in 18 s, f = 3.28811. Structure annealed in 18 s, f = 6.35922. Structure annealed in 18 s, f = 4.20988. Structure annealed in 18 s, f = 3.14228. Structure annealed in 18 s, f = 2.20213. Structure annealed in 18 s, f = 1.92708. Structure annealed in 18 s, f = 2.46201. Structure annealed in 18 s, f = 2.44699. Structure annealed in 18 s, f = 2.70431. Structure annealed in 18 s, f = 3.82465. Structure annealed in 18 s, f = 4.36040. Structure annealed in 18 s, f = 2.94250. Structure annealed in 18 s, f = 1.82621. Structure annealed in 18 s, f = 4.24908. Structure annealed in 18 s, f = 7.21334. Structure annealed in 18 s, f = 3.30863. Structure annealed in 18 s, f = 3.11417. Structure annealed in 18 s, f = 10.2955. Structure annealed in 18 s, f = 2.42127. Structure annealed in 18 s, f = 2.21964. Structure annealed in 18 s, f = 2.26233. Structure annealed in 18 s, f = 1.72374. Structure annealed in 18 s, f = 3.23539. Structure annealed in 18 s, f = 3.00247. Structure annealed in 18 s, f = 2.77797. Structure annealed in 18 s, f = 7.06258. Structure annealed in 18 s, f = 3.18706. Structure annealed in 18 s, f = 2.70801. Structure annealed in 18 s, f = 6.38875. Structure annealed in 18 s, f = 7.17611. Structure annealed in 19 s, f = 5.98650. Structure annealed in 18 s, f = 4.86616. Structure annealed in 18 s, f = 3.97680. Structure annealed in 18 s, f = 6.63092. Structure annealed in 18 s, f = 4.23648. Structure annealed in 18 s, f = 1.55188. Structure annealed in 18 s, f = 1.90972. Structure annealed in 18 s, f = 5.12503. Structure annealed in 18 s, f = 3.33415. Structure annealed in 19 s, f = 37.7737. Structure annealed in 18 s, f = 12.2948. Structure annealed in 18 s, f = 5.00148. Structure annealed in 18 s, f = 2.97920. Structure annealed in 18 s, f = 4.01305. Structure annealed in 18 s, f = 1.43435. Structure annealed in 18 s, f = 3.19723. Structure annealed in 18 s, f = 3.14298. Structure annealed in 18 s, f = 3.78878. Structure annealed in 18 s, f = 2.26637. Structure annealed in 18 s, f = 1.66626. Structure annealed in 18 s, f = 1.71974. Structure annealed in 18 s, f = 2.66384. Structure annealed in 18 s, f = 3.11596. Structure annealed in 18 s, f = 1.88469. Structure annealed in 18 s, f = 4.32552. Structure annealed in 18 s, f = 1.48009. Structure annealed in 18 s, f = 2.60759. Structure annealed in 18 s, f = 3.94758. Structure annealed in 18 s, f = 2.63034. Structure annealed in 18 s, f = 4.35906. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.25 26 0.0029 0.13 5 5.1 0.27 0 0.2454 2.77 2 1.43 29 0.0032 0.18 6 5.4 0.27 0 0.1829 1.84 3 1.48 39 0.0049 0.24 5 5.6 0.27 0 0.2127 1.71 4 1.55 32 0.0042 0.15 6 5.6 0.27 0 0.1685 1.60 5 1.60 35 0.0068 0.35 5 5.3 0.28 0 0.2391 1.88 6 1.67 31 0.0062 0.42 6 5.5 0.27 0 0.2131 1.83 7 1.72 45 0.0074 0.44 5 5.7 0.27 0 0.2310 1.79 8 1.72 45 0.0058 0.23 6 6.0 0.27 0 0.2769 2.46 9 1.77 58 0.0074 0.27 6 5.5 0.27 0 0.2380 1.79 10 1.83 39 0.0061 0.39 6 6.1 0.30 0 0.2837 2.73 11 1.84 38 0.0067 0.41 6 6.3 0.27 0 0.3129 2.38 12 1.88 43 0.0078 0.44 5 6.2 0.28 0 0.2351 1.51 13 1.90 62 0.0085 0.39 5 6.1 0.27 0 0.2662 2.77 14 1.91 48 0.0063 0.28 6 6.0 0.32 0 0.3073 3.50 15 1.93 40 0.0080 0.40 5 5.8 0.28 0 0.2598 2.84 16 1.93 51 0.0074 0.40 5 6.5 0.27 0 0.2491 1.80 17 2.02 53 0.0074 0.43 6 6.4 0.27 0 0.1739 1.49 18 2.06 66 0.0081 0.42 5 7.2 0.27 0 0.3161 2.70 19 2.09 38 0.0072 0.37 8 5.9 0.28 0 0.2566 2.10 20 2.19 47 0.0089 0.50 7 5.9 0.29 0 0.2912 2.86 Ave 1.79 43 0.0066 0.34 6 5.9 0.28 0 0.2480 2.22 +/- 0.23 11 0.0016 0.10 1 0.5 0.01 0 0.0425 0.56 Min 1.25 26 0.0029 0.13 5 5.1 0.27 0 0.1685 1.49 Max 2.19 66 0.0089 0.50 8 7.2 0.32 0 0.3161 3.50 Cut 0.02 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 59 s =================== NOE assignment cycle 7 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle6.upl" read, 3052 upper limits, 3930 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 1649 of 7421 peaks, 1921 of 9806 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1649 peaks, 1883 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1649 peaks, 1204 assignments. 5772 of 7421 peaks, 7885 of 9806 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5772 peaks, 7735 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5772 peaks, 3477 assignments. 6450 upper limits added, 82/305 at lower/upper bound, average 4.15 A. 2448 duplicate distance restraints deleted. 980 ambiguous distance restraints replaced by 1560 unambiguous ones. 1526 distance restraints deleted. Distance restraint file "cycle7.upl" written, 3056 upper limits, 3056 assignments. Distance bounds: All : 3056 100.0% Intraresidue, |i-j|=0 : 706 23.1% Sequential, |i-j|=1 : 707 23.1% Short-range, |i-j|<=1 : 1413 46.2% Medium-range, 1<|i-j|<5: 663 21.7% Long-range, |i-j|>=5 : 980 32.1% Limit -2.99 A : 167 5.5% Limit 3.00-3.99 A : 877 28.7% Limit 4.00-4.99 A : 1151 37.7% Limit 5.00-5.99 A : 620 20.3% Limit 6.00- A : 238 7.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 1.66199. Structure annealed in 17 s, f = 4.08482. Structure annealed in 17 s, f = 1.55701. Structure annealed in 17 s, f = 5.09845. Structure annealed in 17 s, f = 4.85983. Structure annealed in 17 s, f = 5.82820. Structure annealed in 16 s, f = 2.62214. Structure annealed in 17 s, f = 2.42080. Structure annealed in 16 s, f = 3.81091. Structure annealed in 16 s, f = 2.63213. Structure annealed in 16 s, f = 3.82117. Structure annealed in 16 s, f = 6.76744. Structure annealed in 16 s, f = 2.46642. Structure annealed in 17 s, f = 3.37072. Structure annealed in 17 s, f = 4.66207. Structure annealed in 16 s, f = 4.51971. Structure annealed in 16 s, f = 4.35504. Structure annealed in 17 s, f = 3.60015. Structure annealed in 17 s, f = 8.78269. Structure annealed in 17 s, f = 7.27305. Structure annealed in 17 s, f = 1.51030. Structure annealed in 16 s, f = 1.35326. Structure annealed in 17 s, f = 4.51920. Structure annealed in 17 s, f = 2.63539. Structure annealed in 17 s, f = 4.76816. Structure annealed in 17 s, f = 1.70075. Structure annealed in 17 s, f = 14.3015. Structure annealed in 16 s, f = 2.43431. Structure annealed in 17 s, f = 3.94282. Structure annealed in 17 s, f = 11.4435. Structure annealed in 17 s, f = 8.81270. Structure annealed in 16 s, f = 6.48632. Structure annealed in 17 s, f = 11.2494. Structure annealed in 17 s, f = 3.80722. Structure annealed in 17 s, f = 3.65772. Structure annealed in 17 s, f = 4.44738. Structure annealed in 17 s, f = 4.13955. Structure annealed in 17 s, f = 2.35588. Structure annealed in 17 s, f = 3.59842. Structure annealed in 17 s, f = 2.52076. Structure annealed in 17 s, f = 53.6326. Structure annealed in 16 s, f = 5.22961. Structure annealed in 17 s, f = 1.95760. Structure annealed in 17 s, f = 10.2601. Structure annealed in 17 s, f = 26.7783. Structure annealed in 17 s, f = 1.97232. Structure annealed in 17 s, f = 1.83528. Structure annealed in 17 s, f = 4.14404. Structure annealed in 17 s, f = 3.98430. Structure annealed in 17 s, f = 17.7180. Structure annealed in 17 s, f = 2.61884. Structure annealed in 17 s, f = 5.00368. Structure annealed in 17 s, f = 2.94313. Structure annealed in 16 s, f = 2.09630. Structure annealed in 17 s, f = 5.22097. Structure annealed in 17 s, f = 1.53434. Structure annealed in 17 s, f = 4.80809. Structure annealed in 17 s, f = 4.00511. Structure annealed in 17 s, f = 13.7779. Structure annealed in 17 s, f = 2.40458. Structure annealed in 17 s, f = 2.62190. Structure annealed in 17 s, f = 4.16298. Structure annealed in 17 s, f = 2.68918. Structure annealed in 17 s, f = 4.59340. Structure annealed in 17 s, f = 5.11041. Structure annealed in 16 s, f = 1.77892. Structure annealed in 16 s, f = 1.92400. Structure annealed in 17 s, f = 3.82626. Structure annealed in 17 s, f = 62.7832. Structure annealed in 16 s, f = 2.36185. Structure annealed in 17 s, f = 1.91655. Structure annealed in 17 s, f = 6.67068. Structure annealed in 17 s, f = 1.75086. Structure annealed in 17 s, f = 4.78677. Structure annealed in 17 s, f = 2.59316. Structure annealed in 17 s, f = 1.82153. Structure annealed in 16 s, f = 4.47568. Structure annealed in 17 s, f = 3.53528. Structure annealed in 17 s, f = 4.85967. Structure annealed in 17 s, f = 2.36308. Structure annealed in 17 s, f = 2.80563. Structure annealed in 17 s, f = 3.99089. Structure annealed in 16 s, f = 2.32365. Structure annealed in 16 s, f = 4.30895. Structure annealed in 17 s, f = 6.34354. Structure annealed in 16 s, f = 1.28018. Structure annealed in 17 s, f = 4.45161. Structure annealed in 16 s, f = 4.30096. Structure annealed in 17 s, f = 8.70157. Structure annealed in 17 s, f = 6.76805. Structure annealed in 17 s, f = 6.20081. Structure annealed in 17 s, f = 4.36928. Structure annealed in 17 s, f = 1.85273. Structure annealed in 17 s, f = 63.2002. Structure annealed in 17 s, f = 4.46675. Structure annealed in 16 s, f = 2.70904. Structure annealed in 17 s, f = 3.94398. Structure annealed in 16 s, f = 1.65493. Structure annealed in 17 s, f = 2.82851. 100 structures finished in 37 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.28 25 0.0064 0.38 5 4.2 0.29 0 0.1068 0.80 2 1.35 34 0.0066 0.38 5 4.4 0.28 0 0.1566 1.57 3 1.51 33 0.0092 0.45 4 4.4 0.28 0 0.0729 0.40 4 1.53 22 0.0099 0.45 4 4.1 0.28 0 0.0761 0.45 5 1.56 28 0.0064 0.38 6 5.1 0.30 0 0.0538 0.43 6 1.65 43 0.0084 0.40 4 5.2 0.30 0 0.2171 1.61 7 1.66 31 0.0096 0.43 5 4.7 0.28 0 0.1102 0.59 8 1.70 46 0.0096 0.38 4 5.1 0.28 0 0.1825 1.40 9 1.75 41 0.0100 0.52 4 5.0 0.28 0 0.1678 1.58 10 1.78 41 0.0092 0.43 5 5.5 0.28 0 0.1401 1.61 11 1.82 35 0.0119 0.60 4 4.0 0.28 0 0.0868 0.50 12 1.84 34 0.0114 0.52 4 4.4 0.28 0 0.1760 1.71 13 1.85 40 0.0106 0.45 5 4.4 0.32 0 0.1729 1.66 14 1.92 42 0.0110 0.42 4 5.0 0.30 0 0.2041 2.37 15 1.92 64 0.0114 0.38 4 5.3 0.28 0 0.1592 1.66 16 1.96 41 0.0115 0.57 5 4.7 0.28 0 0.1520 1.25 17 1.97 44 0.0108 0.52 5 5.6 0.28 0 0.3254 3.47 18 2.10 37 0.0124 0.51 4 5.2 0.28 0 0.0679 0.55 19 2.32 36 0.0134 0.51 5 5.0 0.28 0 0.0918 0.68 20 2.36 58 0.0143 0.66 4 4.9 0.28 0 0.1541 1.63 Ave 1.79 39 0.0102 0.47 5 4.8 0.29 0 0.1437 1.30 +/- 0.27 10 0.0021 0.08 1 0.5 0.01 0 0.0626 0.76 Min 1.28 22 0.0064 0.38 4 4.0 0.28 0 0.0538 0.40 Max 2.36 64 0.0143 0.66 6 5.6 0.32 0 0.3254 3.47 Cut 0.02 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 57 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 3056 upper limits, 3056 assignments. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 10 PHE HB2 HB3 1.6496 20 -------------------- as input 11 ILE HG12 HG13 4.5404 20 -------------------- as input 12 LEU HB2 HB3 4.5340 20 -------------------- as input 12 LEU QD1 QD2 17.3594 20 -------------------- as input 13 LYS HB2 HB3 0.2262 20 -------------------- as input 13 LYS HG2 HG3 3.7040 20 -------------------- as input 13 LYS HD2 HD3 2.1642 20 -------------------- as input 14 VAL QG1 QG2 31.7708 20 -------------------- as input 15 LEU QD1 QD2 2.3559 20 -------------------- as input 16 TRP HB2 HB3 0.5900 20 ******************** swapped 17 LEU HB2 HB3 0.2806 20 ******************** swapped 17 LEU QD1 QD2 12.1109 20 -------------------- as input 19 GLN HE21 HE22 0.2211 20 -------------------- as input 21 VAL QG1 QG2 24.0512 20 -------------------- as input 23 ILE HG12 HG13 0.4481 20 ******************** swapped 25 VAL QG1 QG2 41.6265 20 -------------------- as input 26 ASP HB2 HB3 7.3294 20 -------------------- as input 27 GLN HB2 HB3 4.6087 20 -------------------- as input 27 GLN HG2 HG3 1.9199 20 ******************** swapped 27 GLN HE21 HE22 0.7376 20 -------------------- as input 28 ILE HG12 HG13 3.4001 20 ******************** swapped 29 VAL QG1 QG2 46.0164 20 -------------------- as input 30 GLY HA2 HA3 0.7723 20 ******************** swapped 32 GLY HA2 HA3 0.5273 20 ******************** swapped 34 SER HB2 HB3 5.5508 20 -------------------- as input 36 LEU HB2 HB3 1.2965 20 -------------------- as input 36 LEU QD1 QD2 20.5208 20 -------------------- as input 38 SER HB2 HB3 0.9476 20 ******************** swapped 40 PHE HB2 HB3 0.6646 20 -------------------- as input 42 TRP HB2 HB3 1.1683 20 -------------------- as input 43 PRO HG2 HG3 2.0504 20 -------------------- as input 49 GLN HB2 HB3 1.1215 20 ******************** swapped 49 GLN HG2 HG3 1.8133 20 -------------------- as input 49 GLN HE21 HE22 1.3640 20 ******************** swapped 50 GLN HB2 HB3 0.5667 20 ******************** swapped 50 GLN HG2 HG3 0.9273 20 ******************** swapped 50 GLN HE21 HE22 1.0802 20 ******************** swapped 51 LEU HB2 HB3 0.5810 20 -------------------- as input 51 LEU QD1 QD2 39.8128 20 -------------------- as input 52 LYS HD2 HD3 0.9940 20 ******************** swapped 54 GLU HB2 HB3 2.8161 20 ******************** swapped 54 GLU HG2 HG3 0.6375 20 ******************** swapped 55 LEU HB2 HB3 0.8732 20 -------------------- as input 55 LEU QD1 QD2 35.3238 20 -------------------- as input 56 GLU HB2 HB3 1.8106 20 -------------------- as input 56 GLU HG2 HG3 0.4060 20 -------------------- as input 58 LYS HB2 HB3 3.3336 20 ******************** swapped 58 LYS HG2 HG3 4.4860 20 ******************** swapped 58 LYS HD2 HD3 1.7293 20 ******************** swapped 60 TRP HB2 HB3 0.2485 20 ******************** swapped 61 ILE HG12 HG13 6.4249 20 -------------------- as input 63 GLU HB2 HB3 2.5108 20 -------------------- as input 66 ARG HB2 HB3 1.4701 20 -------------------- as input 67 ILE HG12 HG13 3.2522 20 ******************** swapped 68 ASN HB2 HB3 6.8739 20 -------------------- as input 68 ASN HD21 HD22 5.1864 20 ******************** swapped 69 VAL QG1 QG2 48.9660 20 -------------------- as input 70 LEU HB2 HB3 1.1317 20 ******************** swapped 70 LEU QD1 QD2 53.4899 20 -------------------- as input 71 ASN HB2 HB3 1.4036 20 ******************** swapped 71 ASN HD21 HD22 1.4107 20 ******************** swapped 72 GLN HB2 HB3 3.9032 20 -------------------- as input 72 GLN HG2 HG3 0.5213 20 ******************** swapped 72 GLN HE21 HE22 2.5087 20 ******************** swapped 75 GLU HB2 HB3 1.4074 20 -------------------- as input 75 GLU HG2 HG3 1.2192 20 -------------------- as input 76 VAL QG1 QG2 26.9880 20 -------------------- as input 77 ILE HG12 HG13 1.0888 20 -------------------- as input 78 ASN HD21 HD22 0.5969 20 -------------------- as input 83 LEU QD1 QD2 26.5747 20 -------------------- as input 86 GLN HB2 HB3 0.2188 20 ******************** swapped 86 GLN HG2 HG3 0.4518 20 -------------------- as input 86 GLN HE21 HE22 0.8214 20 ******************** swapped 87 ASN HD21 HD22 0.4975 20 ******************** swapped 88 LYS HB2 HB3 0.5059 20 ******************** swapped 88 LYS HD2 HD3 0.4916 20 -------------------- as input 88 LYS HE2 HE3 0.9703 20 -------------------- as input 94 GLU HB2 HB3 0.8099 20 ******************** swapped 94 GLU HG2 HG3 0.8750 20 ******************** swapped 96 GLN HE21 HE22 0.2144 20 ******************** swapped 99 PHE HB2 HB3 0.2894 20 -------------------- as input 100 PRO HG2 HG3 1.7700 20 -------------------- as input 100 PRO HD2 HD3 0.5569 20 ******************** swapped 101 GLU HB2 HB3 0.7367 20 ******************** swapped 101 GLU HG2 HG3 1.6290 20 -------------------- as input 102 VAL QG1 QG2 35.7094 20 -------------------- as input 103 VAL QG1 QG2 18.2011 20 -------------------- as input 104 PHE HB2 HB3 1.2083 20 -------------------- as input 109 LEU QD1 QD2 0.2974 20 -------------------- as input 89 stereo pairs assigned. Chemical shift list "noec1_sw-final.prot" written, 1125 chemical shifts. Macro file "finalstereo.cya" written, 89 stereospecific assignments. Number of modified restraints: 3066 Distance restraint file "final.upl" written, 3066 upper limits, 3066 assignments. Distance bounds: All : 3066 100.0% Intraresidue, |i-j|=0 : 703 22.9% Sequential, |i-j|=1 : 719 23.5% Short-range, |i-j|<=1 : 1422 46.4% Medium-range, 1<|i-j|<5: 664 21.7% Long-range, |i-j|>=5 : 980 32.0% Limit -2.99 A : 164 5.3% Limit 3.00-3.99 A : 900 29.4% Limit 4.00-4.99 A : 1196 39.0% Limit 5.00-5.99 A : 619 20.2% Limit 6.00- A : 187 6.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Distance restraint file "final.upl" read, 3066 upper limits, 3066 assignments. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 1.42033. Structure annealed in 17 s, f = 1.80777. Structure annealed in 17 s, f = 0.989518. Structure annealed in 17 s, f = 0.869913. Structure annealed in 17 s, f = 1.31659. Structure annealed in 17 s, f = 1.26267. Structure annealed in 17 s, f = 64.1000. Structure annealed in 17 s, f = 3.35153. Structure annealed in 17 s, f = 1.62751. Structure annealed in 17 s, f = 2.14528. Structure annealed in 16 s, f = 0.968392. Structure annealed in 17 s, f = 3.26625. Structure annealed in 17 s, f = 15.0141. Structure annealed in 17 s, f = 1.32148. Structure annealed in 17 s, f = 1.00871. Structure annealed in 16 s, f = 1.28583. Structure annealed in 17 s, f = 1.07973. Structure annealed in 17 s, f = 1.23164. Structure annealed in 16 s, f = 1.15946. Structure annealed in 17 s, f = 0.923663. Structure annealed in 16 s, f = 1.19802. Structure annealed in 17 s, f = 0.956554. Structure annealed in 17 s, f = 1.15739. Structure annealed in 17 s, f = 1.00768. Structure annealed in 17 s, f = 1.06721. Structure annealed in 16 s, f = 0.971081. Structure annealed in 16 s, f = 1.38875. Structure annealed in 17 s, f = 1.44453. Structure annealed in 17 s, f = 1.07181. Structure annealed in 17 s, f = 1.12096. Structure annealed in 17 s, f = 62.2886. Structure annealed in 17 s, f = 0.986958. Structure annealed in 17 s, f = 3.77273. Structure annealed in 17 s, f = 1.19807. Structure annealed in 17 s, f = 2.34276. Structure annealed in 17 s, f = 0.970142. Structure annealed in 17 s, f = 2.86867. Structure annealed in 16 s, f = 1.08872. Structure annealed in 17 s, f = 1.26399. Structure annealed in 17 s, f = 1.74697. Structure annealed in 16 s, f = 1.19502. Structure annealed in 17 s, f = 2.87471. Structure annealed in 17 s, f = 2.00958. Structure annealed in 17 s, f = 18.3016. Structure annealed in 17 s, f = 1.94807. Structure annealed in 17 s, f = 1.05948. Structure annealed in 16 s, f = 1.04021. Structure annealed in 17 s, f = 2.91882. Structure annealed in 17 s, f = 1.42689. Structure annealed in 17 s, f = 1.89727. Structure annealed in 17 s, f = 0.985727. Structure annealed in 17 s, f = 12.5944. Structure annealed in 17 s, f = 1.18564. Structure annealed in 17 s, f = 1.73238. Structure annealed in 17 s, f = 1.27025. Structure annealed in 17 s, f = 1.28410. Structure annealed in 16 s, f = 1.37584. Structure annealed in 16 s, f = 2.87858. Structure annealed in 17 s, f = 9.36702. Structure annealed in 17 s, f = 1.12039. Structure annealed in 17 s, f = 1.08990. Structure annealed in 17 s, f = 10.5616. Structure annealed in 17 s, f = 54.3875. Structure annealed in 17 s, f = 1.54249. Structure annealed in 17 s, f = 1.33820. Structure annealed in 16 s, f = 1.11969. Structure annealed in 17 s, f = 1.15802. Structure annealed in 17 s, f = 1.23503. Structure annealed in 16 s, f = 1.77808. Structure annealed in 17 s, f = 0.925373. Structure annealed in 17 s, f = 1.04319. Structure annealed in 17 s, f = 2.83254. Structure annealed in 16 s, f = 2.88712. Structure annealed in 16 s, f = 1.59879. Structure annealed in 17 s, f = 1.10652. Structure annealed in 17 s, f = 1.01703. Structure annealed in 17 s, f = 1.29803. Structure annealed in 16 s, f = 1.36007. Structure annealed in 17 s, f = 2.82685. Structure annealed in 17 s, f = 1.55264. Structure annealed in 17 s, f = 65.4858. Structure annealed in 17 s, f = 1.06018. Structure annealed in 16 s, f = 1.18345. Structure annealed in 17 s, f = 1.16248. Structure annealed in 17 s, f = 1.07266. Structure annealed in 17 s, f = 1.04145. Structure annealed in 17 s, f = 0.964081. Structure annealed in 17 s, f = 1.19557. Structure annealed in 17 s, f = 2.83247. Structure annealed in 17 s, f = 0.945150. Structure annealed in 17 s, f = 1.11303. Structure annealed in 16 s, f = 1.40647. Structure annealed in 17 s, f = 0.969803. Structure annealed in 17 s, f = 0.962538. Structure annealed in 17 s, f = 1.75133. Structure annealed in 17 s, f = 1.11297. Structure annealed in 17 s, f = 0.976032. Structure annealed in 17 s, f = 1.46337. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.87 21 0.0031 0.11 4 3.5 0.28 0 0.0567 0.34 2 0.92 14 0.0022 0.08 4 3.8 0.28 0 0.0591 0.39 3 0.93 30 0.0034 0.15 4 3.7 0.28 0 0.1905 1.85 4 0.95 20 0.0023 0.07 4 4.0 0.28 0 0.0838 0.62 5 0.96 19 0.0028 0.09 4 4.0 0.28 0 0.0628 0.45 6 0.96 20 0.0026 0.10 4 4.0 0.28 0 0.1167 1.22 7 0.96 31 0.0040 0.17 4 4.0 0.28 0 0.1201 0.93 8 0.97 22 0.0028 0.13 4 4.0 0.28 0 0.0734 0.50 9 0.97 22 0.0043 0.22 4 3.7 0.28 0 0.0822 0.47 10 0.97 20 0.0022 0.07 4 4.1 0.28 0 0.1317 1.03 11 0.97 20 0.0029 0.08 4 3.9 0.28 0 0.0607 0.43 12 0.98 23 0.0024 0.07 4 4.2 0.28 0 0.0716 0.49 13 0.99 21 0.0025 0.08 4 4.3 0.28 0 0.0802 0.46 14 0.99 24 0.0032 0.14 4 4.0 0.28 0 0.1196 1.19 15 0.99 22 0.0026 0.09 4 4.4 0.28 0 0.1101 0.88 16 1.01 28 0.0046 0.21 4 3.9 0.29 0 0.0708 0.50 17 1.01 17 0.0038 0.26 4 4.0 0.28 0 0.0844 0.66 18 1.02 29 0.0049 0.19 4 3.8 0.28 0 0.1153 1.27 19 1.04 23 0.0040 0.25 4 4.1 0.28 0 0.0698 0.51 20 1.04 32 0.0051 0.31 4 3.8 0.28 0 0.1064 0.52 Ave 0.97 23 0.0033 0.14 4 4.0 0.28 0 0.0933 0.74 +/- 3.93E-02 5 0.0009 0.07 0 0.2 0.00 0 0.0322 0.39 Min 0.87 14 0.0022 0.07 4 3.5 0.28 0 0.0567 0.34 Max 1.04 32 0.0051 0.31 4 4.4 0.29 0 0.1905 1.85 Cut 0.02 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 94 13 0 0 2 88 19 0 0 3 92 15 0 0 4 92 15 0 0 5 91 16 0 0 6 91 16 0 0 7 87 20 0 0 8 90 17 0 0 9 89 18 0 0 10 93 14 0 0 11 93 14 0 0 12 91 16 0 0 13 90 17 0 0 14 90 17 0 0 15 90 17 0 0 16 88 19 0 0 17 91 16 0 0 18 90 17 0 0 19 89 18 0 0 20 88 19 0 0 all 84.4% 15.6% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 48 s Total computation time: 788 s *** ERROR: Illegal command "~". *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec1_sw CB CG CB-CG Ptrans Pcis Result PRO 35: 31.95 27.30 4.65 1.000 0.000 trans PRO 43: 31.96 23.66 8.30 0.010 0.990 cis =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle5.upl" read, 3127 upper limits, 4248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 6436 upper limits added, 82/305 at lower/upper bound, average 4.15 A. 2457 duplicate distance restraints deleted. 943 distance restraints deleted. Distance restraint file "cycle6.upl" written, 3036 upper limits, 3882 assignments. Distance bounds: All : 3036 100.0% Intraresidue, |i-j|=0 : 725 23.9% Sequential, |i-j|=1 : 672 22.1% Short-range, |i-j|<=1 : 1397 46.0% Medium-range, 1<|i-j|<5: 646 21.3% Long-range, |i-j|>=5 : 993 32.7% Limit -2.99 A : 194 6.4% Limit 3.00-3.99 A : 919 30.3% Limit 4.00-4.99 A : 1208 39.8% Limit 5.00-5.99 A : 558 18.4% Limit 6.00- A : 154 5.1% Distance restraint file "cycle6.upl" read, 3036 upper limits, 3882 assignments. Angle restraint file "talos14.aco" read, 148 restraints for 148 angles. 2 stereospecific assignments added. 4 stereospecific assignments added. 5 stereospecific assignments added. Restraints for hydrogen bond H LEU 15 - O ALA 22 added. Restraints for hydrogen bond H LEU 17 - O ASN 20 added. Restraints for hydrogen bond H ALA 45 - O PHE 41 added. Restraints for hydrogen bond H LEU 51 - O ALA 47 added. Restraints for hydrogen bond H LYS 52 - O TRP 48 added. Restraints for hydrogen bond H THR 74 - O LEU 70 added. Restraints for hydrogen bond H PHE 79 - O GLU 75 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 18 s, f = 10.4422. Structure annealed in 18 s, f = 2.95925. Structure annealed in 18 s, f = 4.36955. Structure annealed in 18 s, f = 3.19231. Structure annealed in 18 s, f = 1.26696. Structure annealed in 18 s, f = 2.97805. Structure annealed in 18 s, f = 1.96071. Structure annealed in 18 s, f = 1.33855. Structure annealed in 18 s, f = 2.64592. Structure annealed in 18 s, f = 1.04184. Structure annealed in 18 s, f = 3.22880. Structure annealed in 18 s, f = 3.00612. Structure annealed in 18 s, f = 1.27505. Structure annealed in 18 s, f = 2.47914. Structure annealed in 18 s, f = 3.34787. Structure annealed in 18 s, f = 4.03876. Structure annealed in 18 s, f = 4.15265. Structure annealed in 18 s, f = 4.31585. Structure annealed in 18 s, f = 1.52809. Structure annealed in 18 s, f = 1.04858. Structure annealed in 18 s, f = 3.11599. Structure annealed in 18 s, f = 14.8854. Structure annealed in 18 s, f = 4.24797. Structure annealed in 18 s, f = 0.949912. Structure annealed in 18 s, f = 1.55296. Structure annealed in 18 s, f = 1.75050. Structure annealed in 18 s, f = 4.77220. Structure annealed in 18 s, f = 3.40834. Structure annealed in 18 s, f = 1.35885. Structure annealed in 18 s, f = 2.43420. Structure annealed in 18 s, f = 3.98247. Structure annealed in 18 s, f = 9.77104. Structure annealed in 18 s, f = 1.20334. Structure annealed in 18 s, f = 1.53700. Structure annealed in 18 s, f = 1.12182. Structure annealed in 18 s, f = 3.19503. Structure annealed in 18 s, f = 2.38765. Structure annealed in 18 s, f = 3.08720. Structure annealed in 18 s, f = 3.13975. Structure annealed in 18 s, f = 5.06056. Structure annealed in 18 s, f = 1.68607. Structure annealed in 18 s, f = 1.30272. Structure annealed in 18 s, f = 5.09385. Structure annealed in 18 s, f = 1.38478. Structure annealed in 18 s, f = 2.96642. Structure annealed in 18 s, f = 1.89725. Structure annealed in 18 s, f = 1.98801. Structure annealed in 18 s, f = 3.01908. Structure annealed in 18 s, f = 3.24599. Structure annealed in 18 s, f = 2.92335. Structure annealed in 18 s, f = 3.67930. Structure annealed in 18 s, f = 3.83208. Structure annealed in 18 s, f = 1.75375. Structure annealed in 18 s, f = 9.81547. Structure annealed in 18 s, f = 3.91284. Structure annealed in 18 s, f = 15.0922. Structure annealed in 18 s, f = 1.86240. Structure annealed in 18 s, f = 2.02682. Structure annealed in 18 s, f = 2.88766. Structure annealed in 18 s, f = 5.06711. Structure annealed in 18 s, f = 3.48386. Structure annealed in 18 s, f = 1.63617. Structure annealed in 18 s, f = 2.32565. Structure annealed in 18 s, f = 1.08047. Structure annealed in 18 s, f = 3.01574. Structure annealed in 18 s, f = 10.7572. Structure annealed in 18 s, f = 11.7859. Structure annealed in 18 s, f = 1.95403. Structure annealed in 18 s, f = 1.13417. Structure annealed in 18 s, f = 4.13195. Structure annealed in 18 s, f = 2.52626. Structure annealed in 18 s, f = 0.956982. Structure annealed in 18 s, f = 0.979012. Structure annealed in 18 s, f = 4.67783. Structure annealed in 18 s, f = 5.34449. Structure annealed in 18 s, f = 1.10010. Structure annealed in 18 s, f = 1.02742. Structure annealed in 18 s, f = 11.0333. Structure annealed in 18 s, f = 3.45024. Structure annealed in 18 s, f = 1.03488. Structure annealed in 18 s, f = 3.92130. Structure annealed in 18 s, f = 13.8164. Structure annealed in 18 s, f = 1.20402. Structure annealed in 18 s, f = 2.87979. Structure annealed in 18 s, f = 1.93122. Structure annealed in 18 s, f = 1.09375. Structure annealed in 18 s, f = 1.94046. Structure annealed in 18 s, f = 5.52842. Structure annealed in 18 s, f = 1.21354. Structure annealed in 18 s, f = 6.97189. Structure annealed in 18 s, f = 2.80111. Structure annealed in 18 s, f = 6.61296. Structure annealed in 18 s, f = 3.09500. Structure annealed in 18 s, f = 2.98614. Structure annealed in 18 s, f = 2.98114. Structure annealed in 18 s, f = 10.7818. Structure annealed in 18 s, f = 4.40962. Structure annealed in 18 s, f = 1.60297. Structure annealed in 18 s, f = 3.31675. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.95 29 0.0050 0.33 0 0.0012 0.01 4 3.5 0.27 0 0.1897 1.68 2 0.96 24 0.0034 0.19 0 0.0004 0.00 4 4.1 0.27 0 0.1791 1.86 3 0.98 21 0.0041 0.19 0 0.0001 0.00 4 4.0 0.27 0 0.1676 1.88 4 1.03 26 0.0041 0.19 0 0.0000 0.00 4 3.9 0.31 0 0.1804 1.69 5 1.03 36 0.0055 0.25 0 0.0000 0.00 4 3.9 0.27 0 0.1773 1.81 6 1.04 23 0.0048 0.30 0 0.0000 0.00 5 4.0 0.27 0 0.1913 1.88 7 1.05 28 0.0054 0.26 0 0.0005 0.00 4 4.0 0.28 0 0.1841 1.63 8 1.08 33 0.0043 0.19 0 0.0005 0.00 4 4.3 0.27 0 0.1638 1.68 9 1.09 30 0.0054 0.24 0 0.0007 0.01 4 3.8 0.28 0 0.1740 1.61 10 1.10 36 0.0052 0.24 0 0.0000 0.00 4 4.0 0.28 0 0.1672 1.74 11 1.12 33 0.0059 0.33 0 0.0005 0.00 4 3.9 0.28 0 0.2012 1.73 12 1.13 26 0.0050 0.30 0 0.0007 0.01 5 4.2 0.27 0 0.1754 1.72 13 1.20 37 0.0059 0.24 0 0.0003 0.00 4 4.2 0.28 0 0.1745 1.59 14 1.20 29 0.0037 0.19 0 0.0000 0.00 5 4.7 0.28 0 0.1978 1.68 15 1.21 28 0.0063 0.33 0 0.0002 0.00 4 3.8 0.30 0 0.1683 1.41 16 1.27 28 0.0050 0.21 0 0.0000 0.00 4 4.6 0.28 0 0.1781 1.65 17 1.28 48 0.0063 0.22 0 0.0006 0.00 4 4.5 0.27 0 0.2344 1.75 18 1.30 38 0.0062 0.26 0 0.0000 0.00 4 4.7 0.27 0 0.1896 1.90 19 1.34 33 0.0075 0.55 0 0.0011 0.01 4 4.2 0.27 0 0.1938 1.90 20 1.36 55 0.0065 0.26 0 0.0009 0.01 4 4.7 0.27 0 0.2082 1.67 Ave 1.14 32 0.0053 0.26 0 0.0004 0.00 4 4.1 0.28 0 0.1848 1.72 +/- 0.12 8 0.0010 0.08 0 0.0004 0.00 0 0.3 0.01 0 0.0164 0.12 Min 0.95 21 0.0034 0.19 0 0.0000 0.00 4 3.5 0.27 0 0.1638 1.41 Max 1.36 55 0.0075 0.55 0 0.0012 0.01 5 4.7 0.31 0 0.2344 1.90 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 63 s =================== NOE assignment cycle 7 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. 1649 of 1649 peaks, 1649 of 1649 assignments selected. Volume of 1649 peaks set. Calibration constant for peak list 1: 6.15E+06 Upper limit set for 1649 peaks. Distance bounds: All : 1649 100.0% Intraresidue, |i-j|=0 : 652 39.5% Sequential, |i-j|=1 : 464 28.1% Short-range, |i-j|<=1 : 1116 67.7% Medium-range, 1<|i-j|<5: 87 5.3% Long-range, |i-j|>=5 : 1 0.1% Limit -2.99 A : 212 12.9% Limit 3.00-3.99 A : 677 41.1% Limit 4.00-4.99 A : 563 34.1% Limit 5.00-5.99 A : 146 8.9% Limit 6.00- A : 49 3.0% Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 3139 not found in chemical shift list. *** WARNING: Assignment of peak 3141 not found in chemical shift list. *** WARNING: Assignment of peak 3142 not found in chemical shift list. *** WARNING: Assignment of peak 3145 not found in chemical shift list. *** WARNING: Assignment of peak 3146 not found in chemical shift list. *** WARNING: Assignment of peak 3150 not found in chemical shift list. *** WARNING: Assignment of peak 3151 not found in chemical shift list. *** WARNING: Assignment of peak 3153 not found in chemical shift list. *** WARNING: Assignment of peak 3154 not found in chemical shift list. *** WARNING: Assignment of peak 3155 not found in chemical shift list. *** WARNING: Assignment of peak 3156 not found in chemical shift list. *** WARNING: Assignment of peak 3157 not found in chemical shift list. *** WARNING: Assignment of peak 3158 not found in chemical shift list. *** WARNING: Assignment of peak 3159 not found in chemical shift list. *** WARNING: Assignment of peak 3160 not found in chemical shift list. *** WARNING: Assignment of peak 3162 not found in chemical shift list. *** WARNING: Assignment of peak 3163 not found in chemical shift list. *** WARNING: Assignment of peak 3164 not found in chemical shift list. *** WARNING: Assignment of peak 10995 not found in chemical shift list. *** WARNING: Assignment of peak 10996 not found in chemical shift list. *** WARNING: Assignment of peak 10998 not found in chemical shift list. Peak list "cnoeabs.peaks" read, 5772 peaks, 3477 assignments. 5772 of 7421 peaks, 5772 of 7421 assignments selected. Volume of 5772 peaks set. Calibration constant for peak list 2: 7.90E+06 Upper limit set for 5772 peaks. Distance bounds: All : 5772 100.0% Intraresidue, |i-j|=0 : 3031 52.5% Sequential, |i-j|=1 : 337 5.8% Short-range, |i-j|<=1 : 3368 58.4% Medium-range, 1<|i-j|<5: 103 1.8% Long-range, |i-j|>=5 : 6 0.1% Limit -2.99 A : 1164 20.2% Limit 3.00-3.99 A : 2030 35.2% Limit 4.00-4.99 A : 1755 30.4% Limit 5.00-5.99 A : 571 9.9% Limit 6.00- A : 250 4.3% 7421 of 7421 peaks, 7421 of 7421 assignments selected. 0 of 7421 peaks, 0 of 7421 assignments selected. Assignment of 7421 peaks deleted. 7421 of 7421 peaks, 7421 of 7421 assignments selected. Distance restraint file "cycle6.upl" read, 3036 upper limits, 3882 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6206 upper limits, 6206 assignments. 1649 of 7421 peaks, 1910 of 9715 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1649 peaks, 1865 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1649 peaks, 1204 assignments. 5772 of 7421 peaks, 7805 of 9715 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5772 peaks, 7643 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5772 peaks, 3477 assignments. 6431 upper limits added, 82/307 at lower/upper bound, average 4.15 A. 2440 duplicate distance restraints deleted. 951 ambiguous distance restraints replaced by 1513 unambiguous ones. 1536 distance restraints deleted. Distance restraint file "cycle7.upl" written, 3017 upper limits, 3017 assignments. Distance bounds: All : 3017 100.0% Intraresidue, |i-j|=0 : 695 23.0% Sequential, |i-j|=1 : 697 23.1% Short-range, |i-j|<=1 : 1392 46.1% Medium-range, 1<|i-j|<5: 665 22.0% Long-range, |i-j|>=5 : 960 31.8% Limit -2.99 A : 164 5.4% Limit 3.00-3.99 A : 875 29.0% Limit 4.00-4.99 A : 1138 37.7% Limit 5.00-5.99 A : 611 20.3% Limit 6.00- A : 225 7.5% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H ILE 11 - O ASP 26 added. Restraints for hydrogen bond H LYS 13 - O ALA 24 added. Restraints for hydrogen bond H ILE 67 - O GLU 63 added. Restraints for hydrogen bond H THR 74 - O LEU 70 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 4.32404. Structure annealed in 17 s, f = 10.1446. Structure annealed in 17 s, f = 4.27237. Structure annealed in 17 s, f = 3.55507. Structure annealed in 16 s, f = 5.01569. Structure annealed in 17 s, f = 8.78400. Structure annealed in 17 s, f = 3.87196. Structure annealed in 16 s, f = 3.22695. Structure annealed in 16 s, f = 2.58459. Structure annealed in 17 s, f = 4.17527. Structure annealed in 16 s, f = 1.76726. Structure annealed in 16 s, f = 4.83537. Structure annealed in 17 s, f = 1.19156. Structure annealed in 17 s, f = 4.63976. Structure annealed in 17 s, f = 3.26397. Structure annealed in 17 s, f = 22.5997. Structure annealed in 17 s, f = 3.97574. Structure annealed in 17 s, f = 4.13290. Structure annealed in 17 s, f = 7.99061. Structure annealed in 17 s, f = 100.168. Structure annealed in 16 s, f = 1.73177. Structure annealed in 16 s, f = 1.71203. Structure annealed in 16 s, f = 1.53999. Structure annealed in 16 s, f = 1.65339. Structure annealed in 16 s, f = 3.98849. Structure annealed in 16 s, f = 1.20077. Structure annealed in 17 s, f = 22.8005. Structure annealed in 16 s, f = 3.62601. Structure annealed in 16 s, f = 4.08290. Structure annealed in 16 s, f = 4.03159. Structure annealed in 17 s, f = 15.8988. Structure annealed in 16 s, f = 3.53176. Structure annealed in 16 s, f = 4.71192. Structure annealed in 16 s, f = 3.91640. Structure annealed in 16 s, f = 1.27706. Structure annealed in 17 s, f = 3.46762. Structure annealed in 17 s, f = 107.691. Structure annealed in 17 s, f = 3.57853. Structure annealed in 17 s, f = 3.52146. Structure annealed in 16 s, f = 2.53462. Structure annealed in 17 s, f = 1.36824. Structure annealed in 16 s, f = 4.23323. Structure annealed in 17 s, f = 5.87031. Structure annealed in 16 s, f = 1.25767. Structure annealed in 16 s, f = 2.10920. Structure annealed in 16 s, f = 2.52219. Structure annealed in 16 s, f = 5.15819. Structure annealed in 17 s, f = 16.3390. Structure annealed in 17 s, f = 4.09755. Structure annealed in 17 s, f = 1.29646. Structure annealed in 17 s, f = 5.73769. Structure annealed in 16 s, f = 5.15347. Structure annealed in 17 s, f = 3.29965. Structure annealed in 16 s, f = 4.85042. Structure annealed in 16 s, f = 3.57107. Structure annealed in 16 s, f = 3.34598. Structure annealed in 16 s, f = 4.20772. Structure annealed in 17 s, f = 14.0880. Structure annealed in 16 s, f = 6.62382. Structure annealed in 17 s, f = 4.99363. Structure annealed in 17 s, f = 6.06829. Structure annealed in 16 s, f = 5.41473. Structure annealed in 16 s, f = 4.30406. Structure annealed in 16 s, f = 5.02116. Structure annealed in 16 s, f = 4.69016. Structure annealed in 16 s, f = 2.87590. Structure annealed in 17 s, f = 10.7268. Structure annealed in 16 s, f = 2.11608. Structure annealed in 16 s, f = 1.08915. Structure annealed in 17 s, f = 2.25806. Structure annealed in 16 s, f = 1.62286. Structure annealed in 17 s, f = 5.23492. Structure annealed in 16 s, f = 2.22081. Structure annealed in 17 s, f = 5.54399. Structure annealed in 16 s, f = 1.29844. Structure annealed in 17 s, f = 2.14224. Structure annealed in 16 s, f = 1.28680. Structure annealed in 17 s, f = 4.47972. Structure annealed in 17 s, f = 11.5830. Structure annealed in 16 s, f = 1.03341. Structure annealed in 16 s, f = 1.51274. Structure annealed in 16 s, f = 4.84194. Structure annealed in 16 s, f = 1.19387. Structure annealed in 16 s, f = 3.61244. Structure annealed in 16 s, f = 4.47770. Structure annealed in 17 s, f = 92.9580. Structure annealed in 17 s, f = 16.5429. Structure annealed in 16 s, f = 2.00471. Structure annealed in 16 s, f = 1.27687. Structure annealed in 17 s, f = 4.83069. Structure annealed in 16 s, f = 3.79624. Structure annealed in 17 s, f = 1.47751. Structure annealed in 17 s, f = 5.11550. Structure annealed in 16 s, f = 3.52085. Structure annealed in 16 s, f = 4.57630. Structure annealed in 17 s, f = 3.55743. Structure annealed in 16 s, f = 3.65670. Structure annealed in 17 s, f = 2.64346. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.03 29 0.0076 0.51 0 0.0004 0.00 4 3.2 0.25 0 0.1447 1.43 2 1.09 39 0.0082 0.50 0 0.0004 0.00 4 3.3 0.25 0 0.1049 1.02 3 1.19 29 0.0075 0.50 0 0.0008 0.01 4 3.6 0.27 0 0.1396 1.35 4 1.19 33 0.0087 0.51 0 0.0005 0.00 4 3.6 0.25 0 0.1389 1.17 5 1.20 36 0.0086 0.51 0 0.0005 0.00 4 3.5 0.26 0 0.1453 1.48 6 1.26 36 0.0091 0.53 0 0.0004 0.00 4 3.3 0.26 0 0.1478 1.40 7 1.28 36 0.0094 0.51 0 0.0001 0.00 4 3.5 0.27 0 0.1519 1.27 8 1.28 29 0.0085 0.50 0 0.0000 0.00 4 4.0 0.26 0 0.1315 1.07 9 1.29 33 0.0096 0.51 0 0.0001 0.00 4 3.2 0.27 0 0.2077 1.70 10 1.29 48 0.0091 0.51 0 0.0010 0.01 4 3.9 0.27 0 0.1698 1.27 11 1.30 46 0.0087 0.51 0 0.0017 0.01 5 4.1 0.26 0 0.1144 0.89 12 1.30 27 0.0079 0.51 0 0.0000 0.00 5 4.0 0.25 0 0.1924 1.43 13 1.37 29 0.0086 0.50 0 0.0000 0.00 4 4.3 0.26 0 0.1416 1.18 14 1.48 45 0.0085 0.51 0 0.0000 0.00 5 4.6 0.27 0 0.1197 1.16 15 1.51 37 0.0096 0.51 0 0.0000 0.00 5 4.3 0.25 0 0.1583 1.32 16 1.54 40 0.0102 0.51 0 0.0003 0.00 5 3.9 0.25 0 0.1443 1.45 17 1.62 63 0.0099 0.51 0 0.0002 0.00 4 4.9 0.26 0 0.2103 1.99 18 1.65 37 0.0107 0.51 0 0.0013 0.01 5 4.2 0.26 0 0.1785 1.76 19 1.71 39 0.0093 0.50 0 0.0001 0.00 6 4.8 0.29 0 0.1479 1.42 20 1.73 30 0.0115 0.69 0 0.0007 0.00 5 4.0 0.25 0 0.1347 1.31 Ave 1.37 37 0.0091 0.52 0 0.0004 0.00 4 3.9 0.26 0 0.1512 1.35 +/- 0.20 8 0.0010 0.04 0 0.0005 0.00 1 0.5 0.01 0 0.0276 0.25 Min 1.03 27 0.0075 0.50 0 0.0000 0.00 4 3.2 0.25 0 0.1049 0.89 Max 1.73 63 0.0115 0.69 0 0.0017 0.01 6 4.9 0.29 0 0.2103 1.99 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 63 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 116 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 3017 upper limits, 3017 assignments. Chemical shift list "noec1_sw.prot" read, 1125 chemical shifts. *** WARNING: Assignment of peak 7416 not found in chemical shift list. *** WARNING: Assignment of peak 7418 not found in chemical shift list. *** WARNING: Assignment of peak 7420 not found in chemical shift list. *** WARNING: Assignment of peak 7421 not found in chemical shift list. *** WARNING: Assignment of peak 7422 not found in chemical shift list. *** WARNING: Assignment of peak 7423 not found in chemical shift list. Peak list "nnoeabs.peaks" read, 1649 peaks, 1204 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 10 PHE HB2 HB3 1.8824 20 -------------------- as input 11 ILE HG12 HG13 2.7686 20 -------------------- as input 12 LEU HB2 HB3 4.7886 20 -------------------- as input 12 LEU QD1 QD2 20.7415 20 -------------------- as input 13 LYS HB2 HB3 0.2845 20 -------------------- as input 13 LYS HG2 HG3 3.5260 20 -------------------- as input 14 VAL QG1 QG2 32.8871 20 -------------------- as input 15 LEU QD1 QD2 2.8909 20 -------------------- as input 16 TRP HB2 HB3 0.4165 20 ******************** swapped 17 LEU QD1 QD2 4.0696 20 -------------------- as input 20 ASN HB2 HB3 1.1015 20 ******************** swapped 21 VAL QG1 QG2 24.5735 20 -------------------- as input 23 ILE HG12 HG13 1.6577 20 ******************** swapped 25 VAL QG1 QG2 36.9415 20 -------------------- as input 26 ASP HB2 HB3 8.5516 20 -------------------- as input 27 GLN HB2 HB3 4.4569 20 -------------------- as input 27 GLN HG2 HG3 1.8603 20 ******************** swapped 27 GLN HE21 HE22 0.2353 20 -------------------- as input 28 ILE HG12 HG13 4.1437 20 ******************** swapped 29 VAL QG1 QG2 42.0140 20 -------------------- as input 30 GLY HA2 HA3 0.5528 20 ******************** swapped 32 GLY HA2 HA3 0.9049 20 ******************** swapped 34 SER HB2 HB3 2.8929 20 ******************** swapped 35 PRO HB2 HB3 0.2930 20 ******************** swapped 36 LEU HB2 HB3 1.5645 20 -------------------- as input 36 LEU QD1 QD2 22.5836 20 -------------------- as input 40 PHE HB2 HB3 0.7575 20 -------------------- as input 42 TRP HB2 HB3 0.5147 20 -------------------- as input 43 PRO HG2 HG3 2.8599 20 -------------------- as input 48 TRP HB2 HB3 0.2020 20 -------------------- as input 49 GLN HB2 HB3 1.6982 20 ******************** swapped 49 GLN HG2 HG3 1.5300 20 -------------------- as input 49 GLN HE21 HE22 1.1782 20 ******************** swapped 50 GLN HB2 HB3 0.6692 20 ******************** swapped 50 GLN HG2 HG3 0.9119 20 ******************** swapped 50 GLN HE21 HE22 1.3037 20 ******************** swapped 51 LEU HB2 HB3 0.3902 20 -------------------- as input 51 LEU QD1 QD2 49.4738 20 -------------------- as input 52 LYS HB2 HB3 1.4068 20 -------------------- as input 52 LYS HG2 HG3 1.3885 20 -------------------- as input 52 LYS HD2 HD3 1.7478 20 ******************** swapped 52 LYS HE2 HE3 2.3348 20 ******************** swapped 54 GLU HB2 HB3 1.9648 20 ******************** swapped 54 GLU HG2 HG3 1.3492 20 ******************** swapped 55 LEU HB2 HB3 1.0013 20 -------------------- as input 55 LEU QD1 QD2 31.4264 20 -------------------- as input 56 GLU HB2 HB3 3.9470 20 -------------------- as input 56 GLU HG2 HG3 0.6375 20 -------------------- as input 58 LYS HB2 HB3 2.2136 20 ******************** swapped 58 LYS HG2 HG3 3.9224 20 ******************** swapped 58 LYS HD2 HD3 1.8245 20 ******************** swapped 60 TRP HB2 HB3 0.2348 20 ******************** swapped 61 ILE HG12 HG13 5.8466 20 -------------------- as input 63 GLU HB2 HB3 3.0653 20 -------------------- as input 63 GLU HG2 HG3 4.4865 20 -------------------- as input 66 ARG HB2 HB3 0.9161 20 -------------------- as input 67 ILE HG12 HG13 4.0866 20 ******************** swapped 68 ASN HB2 HB3 7.2420 20 -------------------- as input 68 ASN HD21 HD22 4.3145 20 ******************** swapped 69 VAL QG1 QG2 53.8174 20 -------------------- as input 70 LEU HB2 HB3 1.6932 20 ******************** swapped 70 LEU QD1 QD2 51.4568 20 -------------------- as input 71 ASN HB2 HB3 1.2421 20 ******************** swapped 71 ASN HD21 HD22 1.1840 20 ******************** swapped 72 GLN HB2 HB3 3.2798 20 -------------------- as input 72 GLN HG2 HG3 1.5839 20 ******************** swapped 72 GLN HE21 HE22 2.0629 20 ******************** swapped 75 GLU HB2 HB3 3.0357 20 -------------------- as input 75 GLU HG2 HG3 1.0231 20 -------------------- as input 76 VAL QG1 QG2 28.3640 20 -------------------- as input 77 ILE HG12 HG13 0.8166 20 -------------------- as input 78 ASN HB2 HB3 0.3878 20 ******************** swapped 78 ASN HD21 HD22 0.7167 20 -------------------- as input 82 ASP HB2 HB3 0.4849 20 ******************** swapped 83 LEU QD1 QD2 26.7623 20 -------------------- as input 86 GLN HG2 HG3 0.6788 20 -------------------- as input 86 GLN HE21 HE22 1.6567 20 ******************** swapped 87 ASN HD21 HD22 0.3691 20 ******************** swapped 88 LYS HB2 HB3 0.5011 20 ******************** swapped 88 LYS HD2 HD3 1.4836 20 -------------------- as input 94 GLU HB2 HB3 0.4236 20 ******************** swapped 94 GLU HG2 HG3 0.5836 20 ******************** swapped 96 GLN HB2 HB3 0.6303 20 ******************** swapped 96 GLN HE21 HE22 0.2136 20 ******************** swapped 99 PHE HB2 HB3 0.2404 20 -------------------- as input 100 PRO HB2 HB3 0.2111 20 ******************** swapped 100 PRO HG2 HG3 2.1188 20 -------------------- as input 100 PRO HD2 HD3 0.5989 20 ******************** swapped 101 GLU HB2 HB3 1.7706 20 ******************** swapped 101 GLU HG2 HG3 1.3689 20 -------------------- as input 102 VAL QG1 QG2 25.8430 20 -------------------- as input 103 VAL QG1 QG2 17.4094 20 -------------------- as input 104 PHE HB2 HB3 1.0703 20 -------------------- as input 109 LEU QD1 QD2 0.6053 20 -------------------- as input 94 stereo pairs assigned. Chemical shift list "noec1_sw-final.prot" written, 1125 chemical shifts. Macro file "finalstereo.cya" written, 94 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 99 - HZ PHE 99 4.22 4.26 4.26 Number of modified restraints: 3026 Distance restraint file "final.upl" written, 3026 upper limits, 3026 assignments. Distance bounds: All : 3026 100.0% Intraresidue, |i-j|=0 : 684 22.6% Sequential, |i-j|=1 : 708 23.4% Short-range, |i-j|<=1 : 1392 46.0% Medium-range, 1<|i-j|<5: 670 22.1% Long-range, |i-j|>=5 : 964 31.9% Limit -2.99 A : 161 5.3% Limit 3.00-3.99 A : 904 29.9% Limit 4.00-4.99 A : 1177 38.9% Limit 5.00-5.99 A : 602 19.9% Limit 6.00- A : 182 6.0% Restraints for hydrogen bond H VAL 14 - O VAL 103 added. Restraints for hydrogen bond H ILE 28 - O SER 9 added. Restraints for hydrogen bond H THR 37 - O VAL 25 added. Restraints for hydrogen bond H ASP 53 - O GLN 49 added. Restraints for hydrogen bond H LEU 55 - O LEU 51 added. Restraints for hydrogen bond H GLN 72 - O ASN 68 added. Restraints for hydrogen bond H ASN 78 - O THR 74 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 0.829878. Structure annealed in 17 s, f = 0.868335. Structure annealed in 16 s, f = 1.02926. Structure annealed in 17 s, f = 2.42239. Structure annealed in 17 s, f = 1.03887. Structure annealed in 17 s, f = 1.54468. Structure annealed in 17 s, f = 1.18258. Structure annealed in 17 s, f = 1.41515. Structure annealed in 17 s, f = 0.887009. Structure annealed in 17 s, f = 0.910652. Structure annealed in 16 s, f = 1.64760. Structure annealed in 16 s, f = 0.976064. Structure annealed in 17 s, f = 2.97153. Structure annealed in 17 s, f = 0.775551. Structure annealed in 17 s, f = 0.730338. Structure annealed in 16 s, f = 2.63591. Structure annealed in 17 s, f = 0.667221. Structure annealed in 17 s, f = 14.9122. Structure annealed in 17 s, f = 9.87529. Structure annealed in 16 s, f = 0.910937. Structure annealed in 17 s, f = 0.699898. Structure annealed in 17 s, f = 0.900106. Structure annealed in 16 s, f = 0.780294. Structure annealed in 16 s, f = 1.11470. Structure annealed in 17 s, f = 0.931047. Structure annealed in 16 s, f = 1.62175. Structure annealed in 17 s, f = 0.799513. Structure annealed in 17 s, f = 8.01250. Structure annealed in 17 s, f = 2.34225. Structure annealed in 16 s, f = 0.774743. Structure annealed in 16 s, f = 1.14540. Structure annealed in 16 s, f = 2.28827. Structure annealed in 17 s, f = 1.14789. Structure annealed in 16 s, f = 0.785305. Structure annealed in 16 s, f = 1.01931. Structure annealed in 16 s, f = 2.09182. Structure annealed in 17 s, f = 0.742543. Structure annealed in 17 s, f = 1.15616. Structure annealed in 17 s, f = 0.702230. Structure annealed in 17 s, f = 1.42855. Structure annealed in 16 s, f = 1.28339. Structure annealed in 17 s, f = 1.86061. Structure annealed in 17 s, f = 2.48124. Structure annealed in 17 s, f = 1.62801. Structure annealed in 17 s, f = 1.05488. Structure annealed in 16 s, f = 3.19706. Structure annealed in 16 s, f = 2.19123. Structure annealed in 17 s, f = 0.849615. Structure annealed in 17 s, f = 1.74160. Structure annealed in 17 s, f = 1.10631. Structure annealed in 17 s, f = 0.832706. Structure annealed in 16 s, f = 1.05934. Structure annealed in 16 s, f = 0.695242. Structure annealed in 16 s, f = 2.51785. Structure annealed in 16 s, f = 1.22431. Structure annealed in 16 s, f = 2.64463. Structure annealed in 17 s, f = 1.35080. Structure annealed in 16 s, f = 2.21826. Structure annealed in 17 s, f = 1.10337. Structure annealed in 17 s, f = 1.18267. Structure annealed in 16 s, f = 1.09439. Structure annealed in 17 s, f = 1.42463. Structure annealed in 16 s, f = 2.36845. Structure annealed in 17 s, f = 0.723419. Structure annealed in 16 s, f = 1.06822. Structure annealed in 17 s, f = 1.03129. Structure annealed in 16 s, f = 1.48434. Structure annealed in 16 s, f = 0.831825. Structure annealed in 16 s, f = 0.828810. Structure annealed in 17 s, f = 0.736294. Structure annealed in 17 s, f = 0.781871. Structure annealed in 16 s, f = 1.02297. Structure annealed in 17 s, f = 0.795991. Structure annealed in 16 s, f = 2.92895. Structure annealed in 16 s, f = 0.803248. Structure annealed in 16 s, f = 1.58944. Structure annealed in 17 s, f = 15.2202. Structure annealed in 17 s, f = 308.483. Structure annealed in 16 s, f = 6.16831. Structure annealed in 16 s, f = 1.00448. Structure annealed in 16 s, f = 1.24291. Structure annealed in 17 s, f = 8.61410. Structure annealed in 16 s, f = 1.00648. Structure annealed in 16 s, f = 0.864569. Structure annealed in 16 s, f = 1.07273. Structure annealed in 16 s, f = 0.887206. Structure annealed in 17 s, f = 0.912254. Structure annealed in 16 s, f = 0.894372. Structure annealed in 17 s, f = 3.71877. Structure annealed in 16 s, f = 1.44678. Structure annealed in 17 s, f = 0.714509. Structure annealed in 16 s, f = 1.04429. Structure annealed in 16 s, f = 0.712746. Structure annealed in 17 s, f = 1.20394. Structure annealed in 17 s, f = 0.742216. Structure annealed in 16 s, f = 0.805990. Structure annealed in 16 s, f = 1.98050. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.67 17 0.0028 0.15 0 0.0000 0.00 4 2.8 0.25 0 0.1103 1.10 2 0.68 20 0.0028 0.16 0 0.0004 0.00 4 3.0 0.25 0 0.1370 1.37 3 0.70 17 0.0029 0.16 0 0.0001 0.00 4 2.8 0.27 0 0.1138 1.11 4 0.70 19 0.0028 0.15 0 0.0001 0.00 4 2.8 0.27 0 0.1107 1.11 5 0.70 17 0.0029 0.15 0 0.0008 0.01 4 3.0 0.25 0 0.1429 1.17 6 0.71 23 0.0035 0.15 0 0.0003 0.00 4 3.0 0.25 0 0.1259 1.16 7 0.71 19 0.0029 0.15 0 0.0002 0.00 4 2.9 0.27 0 0.1347 1.34 8 0.72 21 0.0038 0.22 0 0.0001 0.00 4 2.8 0.25 0 0.1031 0.97 9 0.73 19 0.0030 0.15 0 0.0000 0.00 4 3.3 0.25 0 0.1497 1.25 10 0.74 19 0.0030 0.15 0 0.0000 0.00 4 3.0 0.27 0 0.1120 1.12 11 0.74 21 0.0038 0.22 0 0.0000 0.00 4 2.9 0.26 0 0.1082 1.06 12 0.74 22 0.0031 0.15 0 0.0000 0.00 4 3.0 0.27 0 0.1347 1.22 13 0.77 19 0.0045 0.30 0 0.0000 0.00 4 3.0 0.25 0 0.1134 1.16 14 0.78 20 0.0028 0.15 0 0.0004 0.00 4 3.3 0.25 0 0.1378 1.44 15 0.78 19 0.0027 0.15 0 0.0004 0.00 4 3.3 0.25 0 0.1306 1.37 16 0.78 21 0.0046 0.30 0 0.0005 0.00 4 3.0 0.25 0 0.1448 1.38 17 0.79 20 0.0046 0.30 0 0.0002 0.00 4 3.0 0.25 0 0.1435 1.32 18 0.80 19 0.0051 0.33 0 0.0004 0.00 4 2.8 0.25 0 0.1358 1.41 19 0.80 20 0.0031 0.16 0 0.0000 0.00 4 3.3 0.25 0 0.1106 1.06 20 0.80 20 0.0049 0.26 0 0.0001 0.00 4 2.9 0.25 0 0.1114 1.15 Ave 0.74 20 0.0035 0.20 0 0.0002 0.00 4 3.0 0.25 0 0.1255 1.21 +/- 4.11E-02 2 0.0008 0.06 0 0.0002 0.00 0 0.2 0.01 0 0.0147 0.13 Min 0.67 17 0.0027 0.15 0 0.0000 0.00 4 2.8 0.25 0 0.1031 0.97 Max 0.80 23 0.0051 0.33 0 0.0008 0.01 4 3.3 0.27 0 0.1497 1.44 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 93 14 0 0 2 92 15 0 0 3 95 12 0 0 4 91 16 0 0 5 94 13 0 0 6 90 17 0 0 7 95 12 0 0 8 93 14 0 0 9 90 17 0 0 10 90 17 0 0 11 93 14 0 0 12 89 17 1 0 13 95 12 0 0 14 96 11 0 0 15 95 12 0 0 16 95 12 0 0 17 95 12 0 0 18 95 12 0 0 19 94 13 0 0 20 97 10 0 0 all 87.2% 12.7% 0.0% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 55 s Total computation time: 182 s *** ERROR: Illegal command "~".