======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 MET 11 H ASP 13 H HIS 14 H HE1 GLY 15 H ASP 16 H TRP 17 H HD1 HE3 THR 18 H TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE GLN 25 H LEU 26 H TYR 27 H GLU 28 H LEU 29 H GLY 31 H ASP 32 H LYS 34 H ARG 35 H QD PHE 43 H SER 44 H LYS 48 H ARG 49 H GLY 50 H THR 51 H VAL 53 H ASN 54 H ARG 55 H HB2 ILE 56 H ILE 58 H MET 59 H ALA 60 H LYS 61 H GLN 62 H VAL 63 H LEU 64 H ASP 65 H TYR 70 QE LEU 79 H ASN 84 H LYS 85 H LYS 86 H TRP 88 H ARG 89 H GLU 90 H ILE 91 H THR 92 H LYS 93 H GLY 94 H LEU 95 H ASN 96 H THR 99 H SER 100 H ILE 101 H THR 102 H SER 103 H ALA 104 H ALA 105 H PHE 106 H THR 107 H LEU 108 H ARG 109 H THR 110 H GLN 111 H TYR 117 HB2 CYS 121 H HG GLU 122 H LYS 123 H ARG 124 H GLY 125 H LEU 126 H SER 127 H ASN 128 H ASN 130 H GLU 131 H LEU 132 H GLN 133 H ALA 134 H ALA 135 H ILE 136 H ASP 137 H SER 138 H ASN 139 H ARG 140 H ARG 141 H GLU 142 H GLY 143 H ARG 144 H ARG 145 H 155 missing chemical shifts, completeness 81.9%. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4795 0.000 0.000 0.022 0.001 7 0.016 2 7470 0.000 0.000 0.017 0.001 14 0.010 3 7470 0.000 0.000 0.262 0.015 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 HIS 14 2.926 2.928 0.021 12 HB3 HIS 14 2.991 2.992 0.021 14 HE1 TRP 17 9.983 9.981 0.020 5 QD PHE 23 6.938 6.938 0.022 26 QE TYR 112 6.783 6.796 0.017 7 HA TYR 115 4.511 4.514 0.016 13 6 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 5656 2 -0.017 QE TYR 112 5657 1 -0.017 QE TYR 112 5657 2 -0.017 QE TYR 112 5658 1 -0.016 HA TYR 115 8261 1 0.022 QD PHE 23 10950 1 -0.020 HE1 TRP 17 4502 1 -0.021 HB2 HIS 14 4503 1 -0.021 HB3 HIS 14 4580 2 -0.011 QD PHE 45 4581 2 -0.011 QD PHE 45 4582 2 -0.011 QD PHE 45 4583 2 -0.011 QD PHE 45 4584 2 -0.011 QD PHE 45 4656 2 0.013 QE TYR 112 4657 2 0.013 QE TYR 112 4658 1 -0.016 HA TYR 115 4689 2 -0.011 QD PHE 45 4690 2 -0.011 QD PHE 45 4758 2 -0.011 QD PHE 45 4759 2 -0.011 QD PHE 45 4822 2 -0.011 QD PHE 45 21 deviations larger than tolerance. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1697 0.000 0.000 0.026 0.002 7 0.016 2 2339 0.000 0.000 0.003 0.000 0 0.010 3 2339 0.000 0.000 0.000 0.000 0 0.400 Atom Residue Shift Median Deviation Peaks HB2 PRO 12 1.759 1.769 0.021 2 HB3 PRO 12 2.215 2.204 0.023 2 HG2 PRO 12 1.925 1.936 0.023 2 HA2 GLY 15 3.750 3.752 0.016 3 HB THR 18 4.383 4.399 0.016 1 HG2 GLN 25 2.386 2.385 0.018 4 HE22 GLN 47 6.879 6.882 0.026 9 7 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 8033 1 -0.016 HA2 GLY 15 8038 1 -0.023 HB3 PRO 12 8039 1 0.023 HG2 PRO 12 8040 1 0.021 HB2 PRO 12 10924 1 0.018 HG2 GLN 25 11279 1 0.016 HB THR 18 11651 1 -0.026 HE22 GLN 47 7 deviations larger than tolerance. ------------------------------------------------------------ Peak list : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG1 VAL 82 -1.114 7.40 0.81 0.26 -0.27 1.54 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3804 0.000 0.000 0.019 0.001 2 0.016 2 5987 0.000 0.000 0.021 0.000 1 0.010 3 5987 0.000 0.000 0.148 0.002 0 0.400 Atom Residue Shift Median Deviation Peaks HA ASN 54 4.818 4.824 0.019 10 HD3 ARG 109 3.325 3.326 0.021 22 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 10439 1 -0.019 HA ASN 54 10440 1 -0.019 HA ASN 54 10740 2 -0.021 HD3 ARG 109 3 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of 0.503 ppm in atom CA TRP 17 Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of 0.530 ppm in atom CB LYS 24 Deviation of 0.470 ppm in atom CG GLN 25 Deviation of -0.018 ppm in atom QD1 LEU 26 Deviation of 0.016 ppm in atom QD TYR 27 Deviation of -0.017 ppm in atom QD1 LEU 29 Deviation of 0.415 ppm in atom CE LYS 36 Deviation of -0.022 ppm in atom QE PHE 38 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.492 ppm in atom CZ PHE 43 Deviation of 0.522 ppm in atom CZ PHE 45 Deviation of 0.525 ppm in atom CA PRO 52 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of 0.027 ppm in atom QG2 VAL 53 Deviation of 0.540 ppm in atom CB ASN 54 Deviation of -0.024 ppm in atom QG2 ILE 56 Deviation of 0.499 ppm in atom CG2 ILE 56 Deviation of -0.053 ppm in atom QD1 ILE 56 Deviation of -0.020 ppm in atom QE MET 59 Deviation of 0.435 ppm in atom CE MET 59 Deviation of -0.025 ppm in atom QG1 VAL 63 Deviation of -0.028 ppm in atom QG2 VAL 63 Deviation of -0.024 ppm in atom QD2 LEU 64 Deviation of -0.027 ppm in atom QD1 LEU 66 Deviation of -0.021 ppm in atom QD2 LEU 66 Deviation of -0.029 ppm in atom QD2 LEU 72 Deviation of -0.017 ppm in atom QG2 VAL 73 Deviation of -0.016 ppm in atom QG2 THR 74 Deviation of -0.017 ppm in atom QD1 LEU 79 Deviation of -0.019 ppm in atom QD2 LEU 79 Deviation of -0.017 ppm in atom QD1 LEU 87 Deviation of -0.019 ppm in atom QG2 ILE 91 Deviation of -0.020 ppm in atom QD1 ILE 91 Deviation of -0.019 ppm in atom QD2 LEU 95 Deviation of -0.018 ppm in atom QD1 LEU 108 Deviation of -0.028 ppm in atom QD2 LEU 108 Deviation of 0.017 ppm in atom QE TYR 112 Deviation of -0.019 ppm in atom QE TYR 115 Deviation of -0.017 ppm in atom QD1 LEU 116 Deviation of -0.026 ppm in atom QD2 LEU 116 Deviation of -0.018 ppm in atom QD TYR 119 Deviation of -0.016 ppm in atom QD2 LEU 126 Deviation of -0.016 ppm in atom QD1 LEU 132 Deviation of -0.016 ppm in atom QB ALA 135 Deviation of -0.019 ppm in atom QD1 ILE 136 48 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Deviation of 0.503 ppm in atom CA TRP 17 Deviation of 0.470 ppm in atom CG GLN 25 Deviation of -0.018 ppm in atom QD1 LEU 26 Deviation of 0.016 ppm in atom QD TYR 27 Deviation of -0.017 ppm in atom QD1 LEU 29 Deviation of 0.415 ppm in atom CE LYS 36 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.492 ppm in atom CZ PHE 43 Deviation of 0.522 ppm in atom CZ PHE 45 Deviation of 0.525 ppm in atom CA PRO 52 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of 0.027 ppm in atom QG2 VAL 53 Deviation of 0.540 ppm in atom CB ASN 54 Deviation of -0.024 ppm in atom QG2 ILE 56 Deviation of 0.499 ppm in atom CG2 ILE 56 Deviation of -0.053 ppm in atom QD1 ILE 56 Deviation of -0.020 ppm in atom QE MET 59 Deviation of 0.435 ppm in atom CE MET 59 Deviation of -0.025 ppm in atom QG1 VAL 63 Deviation of -0.028 ppm in atom QG2 VAL 63 Deviation of -0.024 ppm in atom QD2 LEU 64 Deviation of -0.027 ppm in atom QD1 LEU 66 Deviation of -0.021 ppm in atom QD2 LEU 66 Deviation of -0.019 ppm in atom QG2 ILE 91 Deviation of -0.020 ppm in atom QD1 ILE 91 Deviation of -0.019 ppm in atom QD2 LEU 95 Deviation of -0.018 ppm in atom QD1 LEU 108 Deviation of -0.028 ppm in atom QD2 LEU 108 Deviation of 0.017 ppm in atom QE TYR 112 Deviation of -0.019 ppm in atom QE TYR 115 Deviation of -0.017 ppm in atom QD1 LEU 116 Deviation of -0.026 ppm in atom QD2 LEU 116 Deviation of -0.018 ppm in atom QD TYR 119 Deviation of -0.016 ppm in atom QD2 LEU 126 Deviation of -0.016 ppm in atom QD1 LEU 132 Deviation of -0.016 ppm in atom QB ALA 135 Deviation of -0.019 ppm in atom QD1 ILE 136 48 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. CB CG CB-CG Ptrans Pcis Result PRO 12: 31.89 27.30 4.59 1.000 0.000 trans PRO 33: 32.01 27.30 4.71 0.999 0.001 trans PRO 52: 32.05 27.30 4.75 0.999 0.001 trans PRO 57: 31.87 27.60 4.27 1.000 0.000 trans PRO 98: 32.00 27.30 4.70 1.000 0.000 trans PRO 118: 30.04 28.90 1.14 1.000 0.000 trans PRO 129: 31.98 27.79 4.19 1.000 0.000 trans Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 2 s, f = 19.0169. Structure minimized in 3 s, f = 19.5915. Structure minimized in 2 s, f = 47.6319. Structure minimized in 3 s, f = 55.8398. Structure minimized in 3 s, f = 75.3634. Structure minimized in 2 s, f = 34.2412. Structure minimized in 3 s, f = 36.8160. Structure minimized in 3 s, f = 43.9433. Structure minimized in 3 s, f = 32.7184. Structure minimized in 2 s, f = 38.2848. Structure minimized in 3 s, f = 21.7248. Structure minimized in 3 s, f = 35.8219. Structure minimized in 3 s, f = 31.4332. Structure minimized in 3 s, f = 36.1304. Structure minimized in 3 s, f = 53.2858. Structure minimized in 3 s, f = 37.5196. Structure minimized in 3 s, f = 53.3224. Structure minimized in 2 s, f = 60.9902. Structure minimized in 3 s, f = 34.1622. Structure minimized in 3 s, f = 5.91035. Structure minimized in 3 s, f = 41.2047. Structure minimized in 3 s, f = 25.3908. Structure minimized in 3 s, f = 18.6638. Structure minimized in 3 s, f = 21.2343. Structure minimized in 2 s, f = 21.6031. Structure minimized in 2 s, f = 33.8981. Structure minimized in 3 s, f = 52.8019. Structure minimized in 3 s, f = 48.3459. Structure minimized in 2 s, f = 34.8363. Structure minimized in 3 s, f = 33.4065. Structure minimized in 3 s, f = 21.4848. Structure minimized in 2 s, f = 53.4674. Structure minimized in 3 s, f = 40.2935. Structure minimized in 3 s, f = 49.3385. Structure minimized in 3 s, f = 59.2090. Structure minimized in 2 s, f = 45.8380. Structure minimized in 2 s, f = 40.1118. Structure minimized in 3 s, f = 33.1293. Structure minimized in 3 s, f = 65.8916. Structure minimized in 3 s, f = 54.2868. Structure minimized in 3 s, f = 32.8720. Structure minimized in 3 s, f = 36.1130. Structure minimized in 2 s, f = 19.5884. Structure minimized in 3 s, f = 33.9971. Structure minimized in 2 s, f = 60.6865. Structure minimized in 3 s, f = 4.54975. Structure minimized in 3 s, f = 52.8232. Structure minimized in 2 s, f = 34.5039. Structure minimized in 2 s, f = 34.4740. Structure minimized in 3 s, f = 5.89157. Structure minimized in 3 s, f = 40.2097. Structure minimized in 3 s, f = 48.1479. Structure minimized in 3 s, f = 50.3603. Structure minimized in 2 s, f = 37.4158. Structure minimized in 3 s, f = 23.1040. Structure minimized in 3 s, f = 19.3423. Structure minimized in 3 s, f = 125.644. Structure minimized in 2 s, f = 34.1677. Structure minimized in 2 s, f = 20.5567. Structure minimized in 3 s, f = 46.2054. Structure minimized in 3 s, f = 25.5642. Structure minimized in 3 s, f = 19.7466. Structure minimized in 2 s, f = 54.8939. Structure minimized in 2 s, f = 52.5767. Structure minimized in 2 s, f = 20.2673. Structure minimized in 3 s, f = 35.1597. Structure minimized in 2 s, f = 66.6013. Structure minimized in 3 s, f = 22.0091. Structure minimized in 2 s, f = 21.3310. Structure minimized in 3 s, f = 35.2990. Structure minimized in 3 s, f = 34.9934. Structure minimized in 3 s, f = 49.5024. Structure minimized in 3 s, f = 16.8043. Structure minimized in 3 s, f = 72.0783. Structure minimized in 2 s, f = 22.0745. Structure minimized in 3 s, f = 18.2115. Structure minimized in 3 s, f = 17.9746. Structure minimized in 3 s, f = 5.48894. Structure minimized in 3 s, f = 34.8091. Structure minimized in 3 s, f = 72.4761. Structure minimized in 3 s, f = 18.9066. Structure minimized in 3 s, f = 18.6710. Structure minimized in 3 s, f = 36.0552. Structure minimized in 3 s, f = 5.20784. Structure minimized in 2 s, f = 19.0688. Structure minimized in 3 s, f = 21.3536. Structure minimized in 2 s, f = 34.4293. Structure minimized in 2 s, f = 35.3842. Structure minimized in 2 s, f = 35.8496. Structure minimized in 2 s, f = 19.7017. Structure minimized in 2 s, f = 36.3134. Structure minimized in 2 s, f = 58.2086. Structure minimized in 3 s, f = 21.0354. Structure minimized in 2 s, f = 16.7068. Structure minimized in 2 s, f = 17.5520. Structure minimized in 2 s, f = 36.0647. Structure minimized in 3 s, f = 50.5688. Structure minimized in 3 s, f = 48.4730. Structure minimized in 3 s, f = 37.5666. Structure minimized in 3 s, f = 40.0421. 100 structures finished in 15 s (0 s/structure). 20 structures selected. 30077 distance restraints added. 8152 of 30077 distance restraints, 8152 of 30077 assignments selected. 9272 of 30077 distance restraints, 9272 of 30077 assignments selected. Distance restraint file "cycle0.upl" written, 9272 upper limits, 9272 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. 7481 of 7481 peaks, 7481 of 7481 assignments selected. Volume of 7481 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7481 peaks. Distance bounds: All : 7481 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1542 20.6% Limit 3.00-3.99 A : 2561 34.2% Limit 4.00-4.99 A : 1983 26.5% Limit 5.00-5.99 A : 814 10.9% Limit 6.00- A : 575 7.7% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9820 peaks, 2339 of 9820 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 286 12.2% Limit 3.00-3.99 A : 955 40.8% Limit 4.00-4.99 A : 715 30.6% Limit 5.00-5.99 A : 238 10.2% Limit 6.00- A : 144 6.2% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15807 peaks, 5987 of 15807 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 1189 19.9% Limit 3.00-3.99 A : 2106 35.2% Limit 4.00-4.99 A : 1551 25.9% Limit 5.00-5.99 A : 629 10.5% Limit 6.00- A : 506 8.5% 15807 of 15807 peaks, 15807 of 15807 assignments selected. 0 of 15807 peaks, 0 of 15807 assignments selected. Assignment of 15807 peaks deleted. 15807 of 15807 peaks, 15807 of 15807 assignments selected. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13207 upper limits added, 382/644 at lower/upper bound, average 4.12 A. 3189 duplicate distance restraints deleted. 3615 of 10018 distance restraints, 11369 of 27905 assignments selected. 3615 restraints: 3 unchanged, 3612 combined, 0 deleted. 10018 of 10018 distance restraints, 39263 of 39263 assignments selected. 2474 distance restraints deleted. Distance restraint file "cycle1.upl" written, 7544 upper limits, 33474 assignments. Distance bounds: All : 7544 100.0% Intraresidue, |i-j|=0 : 1273 16.9% Sequential, |i-j|=1 : 903 12.0% Short-range, |i-j|<=1 : 2176 28.8% Medium-range, 1<|i-j|<5: 965 12.8% Long-range, |i-j|>=5 : 4403 58.4% Limit -2.99 A : 834 11.1% Limit 3.00-3.99 A : 3747 49.7% Limit 4.00-4.99 A : 2248 29.8% Limit 5.00-5.99 A : 519 6.9% Limit 6.00- A : 194 2.6% Ramachandran angle restraints for 122 residues added. Rotamer angle restraints for 222 residues added. Angle restraint file "cycle.aco" written, 2374 restraints for 466 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Distance restraint file "cycle1.upl" read, 7544 upper limits, 33474 assignments. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 124 s, f = 1215.56. Structure annealed in 115 s, f = 1349.94. Structure annealed in 129 s, f = 1646.85. Structure annealed in 129 s, f = 1261.87. Structure annealed in 111 s, f = 1243.74. Structure annealed in 112 s, f = 1230.03. Structure annealed in 141 s, f = 1330.52. Structure annealed in 138 s, f = 1224.14. Structure annealed in 142 s, f = 1501.94. Structure annealed in 142 s, f = 1381.10. Structure annealed in 138 s, f = 1445.16. Structure annealed in 142 s, f = 1352.94. Structure annealed in 139 s, f = 1285.77. Structure annealed in 141 s, f = 1331.13. Structure annealed in 139 s, f = 1237.19. Structure annealed in 141 s, f = 1372.82. Structure annealed in 138 s, f = 1192.57. Structure annealed in 139 s, f = 1469.56. Structure annealed in 137 s, f = 1210.77. Structure annealed in 136 s, f = 1111.21. Structure annealed in 138 s, f = 1200.64. Structure annealed in 139 s, f = 1293.80. Structure annealed in 138 s, f = 1156.16. Structure annealed in 140 s, f = 1379.92. Structure annealed in 137 s, f = 1255.58. Structure annealed in 139 s, f = 1289.37. Structure annealed in 139 s, f = 1717.50. Structure annealed in 138 s, f = 1320.34. Structure annealed in 141 s, f = 1258.85. Structure annealed in 138 s, f = 1183.75. Structure annealed in 136 s, f = 1142.05. Structure annealed in 139 s, f = 1410.78. Structure annealed in 142 s, f = 1291.98. Structure annealed in 140 s, f = 1451.48. Structure annealed in 140 s, f = 1258.14. Structure annealed in 137 s, f = 1254.99. Structure annealed in 140 s, f = 1480.02. Structure annealed in 139 s, f = 1429.91. Structure annealed in 139 s, f = 1260.27. Structure annealed in 139 s, f = 1259.39. Structure annealed in 140 s, f = 1432.84. Structure annealed in 146 s, f = 1583.91. Structure annealed in 140 s, f = 1228.19. Structure annealed in 138 s, f = 1247.91. Structure annealed in 135 s, f = 1275.76. Structure annealed in 139 s, f = 1206.44. Structure annealed in 140 s, f = 1635.93. Structure annealed in 139 s, f = 1587.74. Structure annealed in 140 s, f = 1243.03. Structure annealed in 140 s, f = 1336.71. Structure annealed in 139 s, f = 1240.05. Structure annealed in 142 s, f = 1666.07. Structure annealed in 139 s, f = 1319.28. Structure annealed in 116 s, f = 1365.35. Structure annealed in 105 s, f = 1181.21. Structure annealed in 93 s, f = 1599.19. Structure annealed in 113 s, f = 1329.04. Structure annealed in 109 s, f = 1163.34. Structure annealed in 114 s, f = 1262.73. Structure annealed in 113 s, f = 1236.01. Structure annealed in 82 s, f = 1287.64. Structure annealed in 98 s, f = 1148.22. Structure annealed in 124 s, f = 1676.65. Structure annealed in 111 s, f = 1262.06. Structure annealed in 126 s, f = 1445.86. Structure annealed in 112 s, f = 1367.12. Structure annealed in 87 s, f = 1230.79. Structure annealed in 113 s, f = 1872.67. Structure annealed in 110 s, f = 1239.51. Structure annealed in 119 s, f = 1401.11. Structure annealed in 87 s, f = 1271.85. Structure annealed in 86 s, f = 1484.96. Structure annealed in 82 s, f = 1337.93. Structure annealed in 85 s, f = 1335.09. Structure annealed in 105 s, f = 1251.47. Structure annealed in 122 s, f = 1212.92. Structure annealed in 124 s, f = 1300.95. Structure annealed in 110 s, f = 1380.29. Structure annealed in 122 s, f = 1221.68. Structure annealed in 122 s, f = 1310.51. Structure annealed in 105 s, f = 1527.89. Structure annealed in 124 s, f = 1250.21. Structure annealed in 119 s, f = 1230.62. Structure annealed in 89 s, f = 1176.26. Structure annealed in 123 s, f = 1319.84. Structure annealed in 92 s, f = 1407.18. Structure annealed in 104 s, f = 1551.99. Structure annealed in 122 s, f = 1402.01. Structure annealed in 103 s, f = 1363.19. Structure annealed in 124 s, f = 1385.73. Structure annealed in 104 s, f = 1278.83. Structure annealed in 83 s, f = 1224.48. Structure annealed in 104 s, f = 1309.13. Structure annealed in 101 s, f = 1483.97. Structure annealed in 110 s, f = 1336.35. Structure annealed in 95 s, f = 1366.29. Structure annealed in 87 s, f = 1364.28. Structure annealed in 97 s, f = 1335.12. 100 structures finished in 270 s (2 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 1111.20 69 0.1091 4.91 10 0.1054 0.48 613 319.4 1.12 52 7.9143 32.29 2 1142.05 64 0.1093 4.05 8 0.0780 0.33 651 331.9 1.21 5110.5738 94.40 3 1148.22 73 0.1086 4.26 4 0.0561 0.30 605 326.6 1.21 4713.5567125.97 4 1156.16 58 0.1073 4.27 8 0.0635 0.22 711 370.8 1.28 5310.8876 89.08 5 1163.34 62 0.1095 4.53 8 0.0845 0.29 670 356.1 1.16 54 8.8815 44.12 6 1176.26 70 0.1098 3.26 10 0.0989 0.46 656 346.3 1.28 5010.5219 54.96 7 1181.21 72 0.1116 5.63 8 0.0780 0.38 637 331.0 1.05 49 8.5260 31.48 8 1183.75 73 0.1119 4.07 8 0.0913 0.52 602 315.4 1.21 5111.9906 80.73 9 1192.57 71 0.1110 4.73 12 0.1025 0.40 711 355.6 1.31 5310.8189 99.48 10 1200.64 69 0.1114 4.34 8 0.1048 0.51 672 346.0 1.42 5210.4459100.49 11 1206.44 82 0.1121 4.35 8 0.0834 0.35 692 361.9 1.09 52 9.3286 51.00 12 1210.75 75 0.1109 4.88 8 0.0765 0.35 678 354.7 1.06 5612.1647 89.59 13 1212.92 76 0.1122 4.49 16 0.1001 0.37 683 353.4 0.95 5611.7975 87.89 14 1215.56 69 0.1115 5.32 10 0.1082 0.57 707 363.0 1.01 5210.3405 77.03 15 1221.68 76 0.1124 4.57 18 0.1384 0.78 697 359.0 1.29 4410.0733 61.58 16 1224.14 67 0.1102 5.03 10 0.0809 0.41 756 392.5 1.00 5711.3217 87.21 17 1224.48 81 0.1108 4.05 14 0.1015 0.47 707 368.0 1.12 5312.0404 77.54 18 1228.19 68 0.1115 4.42 10 0.0780 0.34 705 370.3 1.12 56 9.3202 44.99 19 1230.00 83 0.1121 4.86 10 0.0804 0.36 737 364.0 1.17 5611.2439 86.57 20 1230.62 69 0.1136 5.52 18 0.1150 0.36 658 341.5 1.16 50 9.8173 62.22 Ave 1193.01 71 0.1108 4.58 10 0.0913 0.41 677 351.4 1.16 5210.5783 73.93 +/- 33.39 6 0.0015 0.54 4 0.0186 0.12 41 18.8 0.12 3 1.3491 24.49 Min 1111.20 58 0.1073 3.26 4 0.0561 0.22 602 315.4 0.95 44 7.9143 31.48 Max 1230.62 83 0.1136 5.63 18 0.1384 0.78 756 392.5 1.42 5713.5567125.97 Cut 1.50 0.20 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 518 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. 7481 of 7481 peaks, 7481 of 7481 assignments selected. Volume of 7481 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7481 peaks. Distance bounds: All : 7481 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1542 20.6% Limit 3.00-3.99 A : 2561 34.2% Limit 4.00-4.99 A : 1983 26.5% Limit 5.00-5.99 A : 814 10.9% Limit 6.00- A : 575 7.7% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9820 peaks, 2339 of 9820 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 286 12.2% Limit 3.00-3.99 A : 955 40.8% Limit 4.00-4.99 A : 715 30.6% Limit 5.00-5.99 A : 238 10.2% Limit 6.00- A : 144 6.2% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15807 peaks, 5987 of 15807 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 1189 19.9% Limit 3.00-3.99 A : 2106 35.2% Limit 4.00-4.99 A : 1551 25.9% Limit 5.00-5.99 A : 629 10.5% Limit 6.00- A : 506 8.5% 15807 of 15807 peaks, 15807 of 15807 assignments selected. 0 of 15807 peaks, 0 of 15807 assignments selected. Assignment of 15807 peaks deleted. 15807 of 15807 peaks, 15807 of 15807 assignments selected. Distance restraint file "cycle1.upl" read, 7544 upper limits, 33474 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 12786 upper limits added, 381/596 at lower/upper bound, average 4.10 A. 6036 duplicate distance restraints deleted. 2518 of 6750 distance restraints, 3473 of 9837 assignments selected. 2496 restraints: 0 unchanged, 2496 combined, 0 deleted. 6728 of 6728 distance restraints, 13250 of 13250 assignments selected. 1508 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5220 upper limits, 11066 assignments. Distance bounds: All : 5220 100.0% Intraresidue, |i-j|=0 : 1223 23.4% Sequential, |i-j|=1 : 1148 22.0% Short-range, |i-j|<=1 : 2371 45.4% Medium-range, 1<|i-j|<5: 1412 27.0% Long-range, |i-j|>=5 : 1437 27.5% Limit -2.99 A : 599 11.5% Limit 3.00-3.99 A : 2581 49.4% Limit 4.00-4.99 A : 1534 29.4% Limit 5.00-5.99 A : 373 7.1% Limit 6.00- A : 132 2.5% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 40 s, f = 323.245. Structure annealed in 40 s, f = 354.320. Structure annealed in 40 s, f = 348.676. Structure annealed in 38 s, f = 309.365. Structure annealed in 41 s, f = 290.724. Structure annealed in 42 s, f = 299.614. Structure annealed in 42 s, f = 294.768. Structure annealed in 40 s, f = 321.744. Structure annealed in 40 s, f = 305.035. Structure annealed in 40 s, f = 305.742. Structure annealed in 40 s, f = 293.287. Structure annealed in 41 s, f = 316.999. Structure annealed in 41 s, f = 299.804. Structure annealed in 40 s, f = 311.287. Structure annealed in 41 s, f = 319.375. Structure annealed in 41 s, f = 304.368. Structure annealed in 42 s, f = 588.740. Structure annealed in 40 s, f = 306.109. Structure annealed in 40 s, f = 304.745. Structure annealed in 40 s, f = 304.417. Structure annealed in 41 s, f = 382.628. Structure annealed in 40 s, f = 297.840. Structure annealed in 41 s, f = 303.000. Structure annealed in 43 s, f = 308.553. Structure annealed in 40 s, f = 311.085. Structure annealed in 41 s, f = 318.970. Structure annealed in 41 s, f = 303.116. Structure annealed in 41 s, f = 336.806. Structure annealed in 42 s, f = 338.732. Structure annealed in 41 s, f = 378.733. Structure annealed in 41 s, f = 296.261. Structure annealed in 41 s, f = 346.730. Structure annealed in 40 s, f = 318.471. Structure annealed in 41 s, f = 315.652. Structure annealed in 42 s, f = 489.668. Structure annealed in 41 s, f = 318.911. Structure annealed in 41 s, f = 289.455. Structure annealed in 41 s, f = 329.121. Structure annealed in 41 s, f = 312.204. Structure annealed in 41 s, f = 324.120. Structure annealed in 41 s, f = 296.768. Structure annealed in 40 s, f = 316.205. Structure annealed in 40 s, f = 307.445. Structure annealed in 39 s, f = 313.741. Structure annealed in 41 s, f = 321.052. Structure annealed in 41 s, f = 293.624. Structure annealed in 42 s, f = 457.811. Structure annealed in 41 s, f = 350.452. Structure annealed in 40 s, f = 334.218. Structure annealed in 41 s, f = 308.690. Structure annealed in 40 s, f = 303.709. Structure annealed in 40 s, f = 318.082. Structure annealed in 37 s, f = 303.693. Structure annealed in 41 s, f = 335.069. Structure annealed in 39 s, f = 313.620. Structure annealed in 39 s, f = 364.003. Structure annealed in 40 s, f = 300.734. Structure annealed in 40 s, f = 294.817. Structure annealed in 41 s, f = 343.677. Structure annealed in 37 s, f = 335.309. Structure annealed in 40 s, f = 292.795. Structure annealed in 37 s, f = 314.646. Structure annealed in 40 s, f = 338.076. Structure annealed in 41 s, f = 316.480. Structure annealed in 39 s, f = 338.882. Structure annealed in 41 s, f = 295.337. Structure annealed in 39 s, f = 302.198. Structure annealed in 40 s, f = 304.882. Structure annealed in 37 s, f = 320.312. Structure annealed in 41 s, f = 295.279. Structure annealed in 41 s, f = 303.266. Structure annealed in 37 s, f = 311.050. Structure annealed in 40 s, f = 317.473. Structure annealed in 40 s, f = 314.296. Structure annealed in 36 s, f = 292.124. Structure annealed in 42 s, f = 357.695. Structure annealed in 41 s, f = 298.968. Structure annealed in 39 s, f = 325.148. Structure annealed in 40 s, f = 315.034. Structure annealed in 41 s, f = 361.273. Structure annealed in 39 s, f = 298.813. Structure annealed in 39 s, f = 325.127. Structure annealed in 41 s, f = 297.650. Structure annealed in 40 s, f = 329.314. Structure annealed in 39 s, f = 312.592. Structure annealed in 38 s, f = 303.339. Structure annealed in 38 s, f = 326.443. Structure annealed in 41 s, f = 313.420. Structure annealed in 40 s, f = 314.868. Structure annealed in 39 s, f = 297.787. Structure annealed in 39 s, f = 303.852. Structure annealed in 40 s, f = 337.448. Structure annealed in 37 s, f = 326.524. Structure annealed in 39 s, f = 340.360. Structure annealed in 41 s, f = 354.853. Structure annealed in 39 s, f = 328.347. Structure annealed in 37 s, f = 319.443. 100 structures finished in 89 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 1 289.46 62 0.0957 2.03 2 0.0397 0.26 144 105.6 0.79 28 4.0733 23.12 2 290.72 67 0.0966 2.01 2 0.0359 0.26 125 102.3 0.71 24 3.6163 19.61 3 292.64 69 0.0969 2.00 0 0.0389 0.19 135 102.9 0.72 21 3.3079 20.59 4 292.80 60 0.0970 2.26 0 0.0239 0.17 148 102.0 0.67 22 3.2626 19.25 5 293.29 75 0.0980 2.03 2 0.0438 0.27 122 95.5 0.59 24 3.3937 15.25 6 293.62 72 0.0973 2.03 4 0.0436 0.25 145 101.0 0.68 23 3.2973 14.78 7 294.77 63 0.0971 1.89 2 0.0280 0.23 145 103.7 0.60 21 2.8444 14.90 8 294.82 71 0.0973 1.84 0 0.0368 0.20 146 99.4 0.76 24 3.7276 21.31 9 295.28 66 0.0974 2.01 2 0.0377 0.20 142 101.2 0.67 25 3.8153 21.29 10 295.34 64 0.0971 2.01 0 0.0321 0.18 154 104.1 0.76 20 3.3170 18.41 11 296.26 66 0.0982 2.00 0 0.0258 0.14 129 94.9 0.62 23 3.2457 14.72 12 296.77 63 0.0971 1.95 4 0.0389 0.23 153 104.8 0.71 21 3.4486 19.16 13 297.65 65 0.0980 1.93 2 0.0490 0.37 136 102.5 0.65 24 2.9145 12.54 14 297.79 71 0.0977 2.01 2 0.0356 0.24 150 103.2 0.64 19 3.1244 12.02 15 297.84 70 0.0983 2.02 4 0.0483 0.26 126 99.7 0.78 23 3.4366 13.56 16 298.81 71 0.0984 2.00 0 0.0330 0.13 127 98.9 0.77 24 3.4840 16.74 17 298.97 68 0.0985 2.21 2 0.0397 0.26 131 99.7 0.55 20 3.0278 15.27 18 299.61 70 0.0984 2.01 2 0.0381 0.21 135 101.3 0.67 25 3.5844 16.59 19 299.80 73 0.0981 1.97 2 0.0439 0.31 161 104.8 0.61 26 3.6829 18.65 20 300.73 66 0.0992 1.93 2 0.0474 0.25 143 96.8 0.62 19 2.9029 14.93 Ave 295.85 68 0.0976 2.01 2 0.0380 0.23 140 101.2 0.68 23 3.3754 17.13 +/- 3.04 4 0.0008 0.09 1 0.0069 0.05 11 3.0 0.07 2 0.3136 3.08 Min 289.46 60 0.0957 1.84 0 0.0239 0.13 122 94.9 0.55 19 2.8444 12.02 Max 300.73 75 0.0992 2.26 4 0.0490 0.37 161 105.6 0.79 28 4.0733 23.12 Cut 0.90 0.20 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 145 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. 7481 of 7481 peaks, 7481 of 7481 assignments selected. Volume of 7481 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7481 peaks. Distance bounds: All : 7481 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1542 20.6% Limit 3.00-3.99 A : 2561 34.2% Limit 4.00-4.99 A : 1983 26.5% Limit 5.00-5.99 A : 814 10.9% Limit 6.00- A : 575 7.7% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9820 peaks, 2339 of 9820 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 286 12.2% Limit 3.00-3.99 A : 955 40.8% Limit 4.00-4.99 A : 715 30.6% Limit 5.00-5.99 A : 238 10.2% Limit 6.00- A : 144 6.2% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15807 peaks, 5987 of 15807 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 1189 19.9% Limit 3.00-3.99 A : 2106 35.2% Limit 4.00-4.99 A : 1551 25.9% Limit 5.00-5.99 A : 629 10.5% Limit 6.00- A : 506 8.5% 15807 of 15807 peaks, 15807 of 15807 assignments selected. 0 of 15807 peaks, 0 of 15807 assignments selected. Assignment of 15807 peaks deleted. 15807 of 15807 peaks, 15807 of 15807 assignments selected. Distance restraint file "cycle2.upl" read, 5220 upper limits, 11066 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 12480 upper limits added, 379/573 at lower/upper bound, average 4.09 A. 6464 duplicate distance restraints deleted. 1292 distance restraints deleted. Distance restraint file "cycle3.upl" written, 4724 upper limits, 6286 assignments. Distance bounds: All : 4724 100.0% Intraresidue, |i-j|=0 : 1206 25.5% Sequential, |i-j|=1 : 1112 23.5% Short-range, |i-j|<=1 : 2318 49.1% Medium-range, 1<|i-j|<5: 1131 23.9% Long-range, |i-j|>=5 : 1275 27.0% Limit -2.99 A : 476 10.1% Limit 3.00-3.99 A : 1697 35.9% Limit 4.00-4.99 A : 1509 31.9% Limit 5.00-5.99 A : 646 13.7% Limit 6.00- A : 393 8.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 30 s, f = 370.887. Structure annealed in 30 s, f = 388.517. Structure annealed in 30 s, f = 381.633. Structure annealed in 30 s, f = 403.844. Structure annealed in 30 s, f = 375.460. Structure annealed in 30 s, f = 399.817. Structure annealed in 30 s, f = 372.484. Structure annealed in 30 s, f = 357.650. Structure annealed in 30 s, f = 379.245. Structure annealed in 30 s, f = 397.202. Structure annealed in 31 s, f = 380.675. Structure annealed in 30 s, f = 369.447. Structure annealed in 30 s, f = 366.543. Structure annealed in 30 s, f = 383.459. Structure annealed in 31 s, f = 358.619. Structure annealed in 30 s, f = 371.500. Structure annealed in 30 s, f = 373.161. Structure annealed in 30 s, f = 371.710. Structure annealed in 30 s, f = 383.564. Structure annealed in 30 s, f = 387.032. Structure annealed in 30 s, f = 601.907. Structure annealed in 30 s, f = 360.527. Structure annealed in 30 s, f = 388.504. Structure annealed in 30 s, f = 391.876. Structure annealed in 30 s, f = 368.032. Structure annealed in 30 s, f = 378.864. Structure annealed in 30 s, f = 370.083. Structure annealed in 30 s, f = 368.230. Structure annealed in 30 s, f = 396.051. Structure annealed in 30 s, f = 366.096. Structure annealed in 30 s, f = 378.934. Structure annealed in 30 s, f = 377.531. Structure annealed in 30 s, f = 368.089. Structure annealed in 30 s, f = 360.606. Structure annealed in 30 s, f = 400.912. Structure annealed in 30 s, f = 374.272. Structure annealed in 30 s, f = 371.244. Structure annealed in 31 s, f = 377.947. Structure annealed in 30 s, f = 369.635. Structure annealed in 30 s, f = 390.068. Structure annealed in 30 s, f = 380.540. Structure annealed in 31 s, f = 376.697. Structure annealed in 30 s, f = 368.043. Structure annealed in 30 s, f = 367.166. Structure annealed in 30 s, f = 365.237. Structure annealed in 30 s, f = 378.190. Structure annealed in 30 s, f = 384.798. Structure annealed in 30 s, f = 388.564. Structure annealed in 30 s, f = 604.208. Structure annealed in 30 s, f = 376.936. Structure annealed in 30 s, f = 382.551. Structure annealed in 30 s, f = 364.384. Structure annealed in 30 s, f = 388.982. Structure annealed in 29 s, f = 377.664. Structure annealed in 30 s, f = 374.005. Structure annealed in 30 s, f = 372.215. Structure annealed in 30 s, f = 349.839. Structure annealed in 30 s, f = 377.963. Structure annealed in 30 s, f = 364.411. Structure annealed in 30 s, f = 375.228. Structure annealed in 30 s, f = 362.686. Structure annealed in 30 s, f = 385.337. Structure annealed in 30 s, f = 381.149. Structure annealed in 30 s, f = 360.330. Structure annealed in 29 s, f = 367.482. Structure annealed in 31 s, f = 367.774. Structure annealed in 30 s, f = 366.757. Structure annealed in 30 s, f = 371.928. Structure annealed in 30 s, f = 370.021. Structure annealed in 30 s, f = 371.142. Structure annealed in 30 s, f = 365.295. Structure annealed in 30 s, f = 362.853. Structure annealed in 30 s, f = 587.561. Structure annealed in 29 s, f = 376.457. Structure annealed in 30 s, f = 387.479. Structure annealed in 30 s, f = 451.719. Structure annealed in 29 s, f = 377.868. Structure annealed in 30 s, f = 383.863. Structure annealed in 30 s, f = 363.754. Structure annealed in 30 s, f = 372.834. Structure annealed in 29 s, f = 372.754. Structure annealed in 29 s, f = 364.872. Structure annealed in 30 s, f = 371.338. Structure annealed in 30 s, f = 383.698. Structure annealed in 29 s, f = 380.914. Structure annealed in 30 s, f = 368.005. Structure annealed in 30 s, f = 368.439. Structure annealed in 30 s, f = 369.527. Structure annealed in 29 s, f = 372.209. Structure annealed in 29 s, f = 367.836. Structure annealed in 30 s, f = 379.051. Structure annealed in 29 s, f = 389.952. Structure annealed in 30 s, f = 369.359. Structure annealed in 29 s, f = 374.888. Structure annealed in 30 s, f = 373.298. Structure annealed in 30 s, f = 436.978. Structure annealed in 30 s, f = 377.190. Structure annealed in 30 s, f = 394.565. 100 structures finished in 67 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 1 349.84 271 0.1460 2.35 6 0.0477 0.24 183 122.7 0.79 21 3.3489 17.39 2 357.65 269 0.1482 2.13 4 0.0511 0.27 201 127.1 0.92 21 2.8403 15.30 3 358.62 284 0.1473 2.24 2 0.0421 0.21 202 127.8 0.90 21 3.7313 23.73 4 360.33 259 0.1487 2.11 2 0.0472 0.27 193 125.3 0.70 22 3.1853 15.97 5 360.53 269 0.1491 2.16 2 0.0511 0.26 192 125.5 0.79 19 3.0717 14.45 6 360.61 264 0.1487 2.07 0 0.0320 0.17 202 127.1 0.66 19 2.9593 15.77 7 362.69 271 0.1496 2.12 0 0.0270 0.11 205 124.8 0.67 20 3.1094 16.47 8 362.85 260 0.1480 2.07 2 0.0391 0.25 238 135.3 0.64 21 3.7227 23.25 9 363.75 257 0.1484 2.43 2 0.0364 0.23 211 133.0 0.75 22 3.5762 19.31 10 364.38 275 0.1487 2.48 6 0.0556 0.25 218 130.6 0.77 21 3.5124 14.76 11 364.41 274 0.1498 2.07 4 0.0524 0.24 194 124.5 0.69 23 3.4074 20.48 12 364.87 258 0.1497 2.08 0 0.0340 0.18 200 129.8 0.84 18 3.0859 16.91 13 365.24 262 0.1495 2.29 0 0.0382 0.17 203 125.0 0.70 23 3.3979 14.87 14 365.30 265 0.1492 2.46 4 0.0413 0.22 215 129.0 0.73 20 3.3666 14.55 15 366.09 264 0.1491 2.44 0 0.0360 0.16 215 131.2 0.82 22 3.2796 14.16 16 366.54 266 0.1496 2.40 2 0.0355 0.23 213 131.5 0.85 21 3.5622 17.69 17 366.76 267 0.1500 2.05 4 0.0500 0.22 207 128.6 0.70 17 3.0929 16.46 18 367.17 275 0.1501 2.03 0 0.0354 0.18 207 132.5 0.65 18 3.2788 16.15 19 367.48 274 0.1508 2.07 4 0.0483 0.22 197 125.6 0.68 21 3.1381 15.91 20 367.77 277 0.1491 2.17 2 0.0424 0.25 214 135.8 0.65 22 3.8090 20.26 Ave 363.14 268 0.1490 2.21 2 0.0421 0.22 206 128.6 0.75 21 3.3238 17.19 +/- 4.21 7 0.0010 0.15 2 0.0077 0.04 12 3.6 0.08 2 0.2622 2.74 Min 349.84 257 0.1460 2.03 0 0.0270 0.11 183 122.7 0.64 17 2.8403 14.16 Max 367.77 284 0.1508 2.48 6 0.0556 0.27 238 135.8 0.92 23 3.8090 23.73 Cut 0.60 0.20 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 122 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. 7481 of 7481 peaks, 7481 of 7481 assignments selected. Volume of 7481 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7481 peaks. Distance bounds: All : 7481 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1542 20.6% Limit 3.00-3.99 A : 2561 34.2% Limit 4.00-4.99 A : 1983 26.5% Limit 5.00-5.99 A : 814 10.9% Limit 6.00- A : 575 7.7% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9820 peaks, 2339 of 9820 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 286 12.2% Limit 3.00-3.99 A : 955 40.8% Limit 4.00-4.99 A : 715 30.6% Limit 5.00-5.99 A : 238 10.2% Limit 6.00- A : 144 6.2% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15807 peaks, 5987 of 15807 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 1189 19.9% Limit 3.00-3.99 A : 2106 35.2% Limit 4.00-4.99 A : 1551 25.9% Limit 5.00-5.99 A : 629 10.5% Limit 6.00- A : 506 8.5% 15807 of 15807 peaks, 15807 of 15807 assignments selected. 0 of 15807 peaks, 0 of 15807 assignments selected. Assignment of 15807 peaks deleted. 15807 of 15807 peaks, 15807 of 15807 assignments selected. Distance restraint file "cycle3.upl" read, 4724 upper limits, 6286 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 12430 upper limits added, 279/592 at lower/upper bound, average 4.20 A. 6503 duplicate distance restraints deleted. 1324 distance restraints deleted. Distance restraint file "cycle4.upl" written, 4603 upper limits, 6046 assignments. Distance bounds: All : 4603 100.0% Intraresidue, |i-j|=0 : 1147 24.9% Sequential, |i-j|=1 : 1075 23.4% Short-range, |i-j|<=1 : 2222 48.3% Medium-range, 1<|i-j|<5: 1106 24.0% Long-range, |i-j|>=5 : 1275 27.7% Limit -2.99 A : 341 7.4% Limit 3.00-3.99 A : 1397 30.3% Limit 4.00-4.99 A : 1523 33.1% Limit 5.00-5.99 A : 868 18.9% Limit 6.00- A : 473 10.3% Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Structure annealed in 27 s, f = 51.6368. Structure annealed in 28 s, f = 59.8639. Structure annealed in 27 s, f = 54.6768. Structure annealed in 28 s, f = 50.1187. Structure annealed in 28 s, f = 65.4124. Structure annealed in 28 s, f = 61.6537. Structure annealed in 28 s, f = 45.4147. Structure annealed in 28 s, f = 52.2780. Structure annealed in 28 s, f = 57.4526. Structure annealed in 28 s, f = 49.2325. Structure annealed in 27 s, f = 53.4547. Structure annealed in 28 s, f = 56.5892. Structure annealed in 28 s, f = 54.4679. Structure annealed in 28 s, f = 58.9273. Structure annealed in 28 s, f = 64.0434. Structure annealed in 27 s, f = 48.7531. Structure annealed in 27 s, f = 56.7096. Structure annealed in 28 s, f = 54.5645. Structure annealed in 28 s, f = 74.2422. Structure annealed in 27 s, f = 58.2220. Structure annealed in 28 s, f = 52.9124. Structure annealed in 27 s, f = 52.7497. Structure annealed in 28 s, f = 259.051. Structure annealed in 28 s, f = 51.8548. Structure annealed in 28 s, f = 56.6609. Structure annealed in 27 s, f = 55.3407. Structure annealed in 27 s, f = 49.3192. Structure annealed in 27 s, f = 54.9440. Structure annealed in 28 s, f = 52.2536. Structure annealed in 27 s, f = 62.0699. Structure annealed in 27 s, f = 56.9307. Structure annealed in 28 s, f = 55.9954. Structure annealed in 28 s, f = 46.7570. Structure annealed in 27 s, f = 52.5945. Structure annealed in 27 s, f = 53.9340. Structure annealed in 27 s, f = 53.7775. Structure annealed in 27 s, f = 63.1901. Structure annealed in 27 s, f = 53.9123. Structure annealed in 28 s, f = 54.4018. Structure annealed in 28 s, f = 57.7397. Structure annealed in 27 s, f = 51.5395. Structure annealed in 27 s, f = 52.0368. Structure annealed in 28 s, f = 58.2288. Structure annealed in 27 s, f = 51.9301. Structure annealed in 28 s, f = 67.9840. Structure annealed in 27 s, f = 49.4303. Structure annealed in 27 s, f = 51.3509. Structure annealed in 27 s, f = 56.0609. Structure annealed in 28 s, f = 59.8765. Structure annealed in 27 s, f = 53.0006. Structure annealed in 27 s, f = 64.5821. Structure annealed in 27 s, f = 58.1243. Structure annealed in 27 s, f = 54.2786. Structure annealed in 28 s, f = 57.7943. Structure annealed in 27 s, f = 48.4131. Structure annealed in 27 s, f = 52.5307. Structure annealed in 27 s, f = 47.4431. Structure annealed in 28 s, f = 55.7437. Structure annealed in 28 s, f = 54.9733. Structure annealed in 28 s, f = 52.4304. Structure annealed in 28 s, f = 47.4964. Structure annealed in 27 s, f = 58.4700. Structure annealed in 28 s, f = 64.0473. Structure annealed in 27 s, f = 49.1237. Structure annealed in 27 s, f = 57.8565. Structure annealed in 27 s, f = 43.9969. Structure annealed in 27 s, f = 52.1416. Structure annealed in 27 s, f = 47.9949. Structure annealed in 27 s, f = 49.1261. Structure annealed in 27 s, f = 63.8194. Structure annealed in 27 s, f = 66.4372. Structure annealed in 27 s, f = 57.0482. Structure annealed in 27 s, f = 54.8777. Structure annealed in 28 s, f = 53.7053. Structure annealed in 27 s, f = 53.1347. Structure annealed in 27 s, f = 62.8847. Structure annealed in 27 s, f = 59.5191. Structure annealed in 28 s, f = 61.8468. Structure annealed in 27 s, f = 55.3441. Structure annealed in 27 s, f = 52.2777. Structure annealed in 28 s, f = 50.4282. Structure annealed in 27 s, f = 52.9603. Structure annealed in 27 s, f = 54.1503. Structure annealed in 27 s, f = 58.1342. Structure annealed in 28 s, f = 80.2686. Structure annealed in 27 s, f = 53.5155. Structure annealed in 28 s, f = 52.9745. Structure annealed in 27 s, f = 47.0790. Structure annealed in 27 s, f = 54.1177. Structure annealed in 27 s, f = 49.1110. Structure annealed in 28 s, f = 50.1173. Structure annealed in 28 s, f = 53.1952. Structure annealed in 27 s, f = 45.5378. Structure annealed in 27 s, f = 52.6257. Structure annealed in 27 s, f = 82.9822. Structure annealed in 27 s, f = 56.2699. Structure annealed in 27 s, f = 50.1908. Structure annealed in 27 s, f = 58.6425. 100 structures finished in 63 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 44.00 55 0.0442 1.42 0 0.0219 0.12 51 51.7 0.65 10 2.1481 14.59 2 44.73 53 0.0442 1.41 0 0.0201 0.09 55 53.8 0.67 8 1.9814 9.46 3 45.41 57 0.0436 1.43 0 0.0230 0.14 57 56.2 0.70 10 2.2213 11.53 4 45.54 60 0.0437 1.44 0 0.0168 0.12 65 56.0 0.63 8 2.0288 13.95 5 46.76 61 0.0450 1.47 0 0.0247 0.12 58 54.9 0.67 11 2.1424 12.51 6 47.08 65 0.0454 1.40 0 0.0124 0.06 62 55.3 0.67 8 2.1209 10.97 7 47.44 61 0.0447 1.47 0 0.0294 0.15 66 58.3 0.69 12 2.1437 10.96 8 47.50 66 0.0455 1.40 0 0.0156 0.10 50 56.6 0.60 11 2.1815 13.40 9 47.99 64 0.0456 1.40 0 0.0192 0.08 60 56.7 0.66 12 2.3200 10.78 10 48.41 57 0.0467 1.69 0 0.0181 0.13 60 56.2 0.57 7 2.0610 10.09 11 48.75 69 0.0460 1.42 0 0.0179 0.09 66 58.4 0.65 8 1.9192 12.76 12 49.11 67 0.0463 1.42 0 0.0199 0.10 59 58.7 0.67 12 2.2414 10.53 13 49.12 75 0.0469 1.43 0 0.0201 0.13 61 56.1 0.71 9 1.8963 10.59 14 49.13 71 0.0455 1.41 0 0.0189 0.14 66 60.5 0.59 14 2.1779 11.18 15 49.23 67 0.0459 1.46 0 0.0157 0.08 73 58.3 0.63 11 2.1476 11.29 16 49.32 65 0.0467 1.44 0 0.0172 0.12 67 56.4 0.63 10 1.9511 8.52 17 49.43 68 0.0465 1.46 0 0.0138 0.06 67 56.3 0.65 10 2.1316 14.03 18 50.12 68 0.0455 1.43 0 0.0247 0.12 67 60.3 0.67 12 2.2971 13.58 19 50.12 74 0.0473 1.41 0 0.0206 0.14 69 57.5 0.61 9 2.0126 8.06 20 50.18 67 0.0462 1.41 0 0.0155 0.07 65 59.9 0.70 13 2.2643 10.44 Ave 47.97 65 0.0456 1.44 0 0.0193 0.11 62 56.9 0.65 10 2.1194 11.46 +/- 1.82 6 0.0010 0.06 0 0.0040 0.03 6 2.1 0.04 2 0.1201 1.78 Min 44.00 53 0.0436 1.40 0 0.0124 0.06 50 51.7 0.57 7 1.8963 8.06 Max 50.18 75 0.0473 1.69 0 0.0294 0.15 73 60.5 0.71 14 2.3200 14.59 Cut 0.30 0.20 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 116 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. 7481 of 7481 peaks, 7481 of 7481 assignments selected. Volume of 7481 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7481 peaks. Distance bounds: All : 7481 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1542 20.6% Limit 3.00-3.99 A : 2561 34.2% Limit 4.00-4.99 A : 1983 26.5% Limit 5.00-5.99 A : 814 10.9% Limit 6.00- A : 575 7.7% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9820 peaks, 2339 of 9820 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 286 12.2% Limit 3.00-3.99 A : 955 40.8% Limit 4.00-4.99 A : 715 30.6% Limit 5.00-5.99 A : 238 10.2% Limit 6.00- A : 144 6.2% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15807 peaks, 5987 of 15807 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 1189 19.9% Limit 3.00-3.99 A : 2106 35.2% Limit 4.00-4.99 A : 1551 25.9% Limit 5.00-5.99 A : 629 10.5% Limit 6.00- A : 506 8.5% 15807 of 15807 peaks, 15807 of 15807 assignments selected. 0 of 15807 peaks, 0 of 15807 assignments selected. Assignment of 15807 peaks deleted. 15807 of 15807 peaks, 15807 of 15807 assignments selected. Distance restraint file "cycle4.upl" read, 4603 upper limits, 6046 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 12324 upper limits added, 281/592 at lower/upper bound, average 4.20 A. 6650 duplicate distance restraints deleted. 1254 distance restraints deleted. Distance restraint file "cycle5.upl" written, 4420 upper limits, 5457 assignments. Distance bounds: All : 4420 100.0% Intraresidue, |i-j|=0 : 1135 25.7% Sequential, |i-j|=1 : 1019 23.1% Short-range, |i-j|<=1 : 2154 48.7% Medium-range, 1<|i-j|<5: 1061 24.0% Long-range, |i-j|>=5 : 1205 27.3% Limit -2.99 A : 338 7.6% Limit 3.00-3.99 A : 1341 30.3% Limit 4.00-4.99 A : 1438 32.5% Limit 5.00-5.99 A : 818 18.5% Limit 6.00- A : 485 11.0% 9 stereospecific assignments added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Distance restraint file "cycle5.upl" read, 4420 upper limits, 5457 assignments. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 26 s, f = 28.3438. Structure annealed in 26 s, f = 32.7250. Structure annealed in 26 s, f = 45.5672. Structure annealed in 27 s, f = 234.165. Structure annealed in 26 s, f = 40.2622. Structure annealed in 26 s, f = 24.7626. Structure annealed in 27 s, f = 19.3153. Structure annealed in 26 s, f = 25.8362. Structure annealed in 26 s, f = 17.7213. Structure annealed in 26 s, f = 17.3836. Structure annealed in 26 s, f = 20.8578. Structure annealed in 26 s, f = 23.7187. Structure annealed in 26 s, f = 31.7521. Structure annealed in 26 s, f = 23.4298. Structure annealed in 26 s, f = 27.3509. Structure annealed in 26 s, f = 29.1532. Structure annealed in 26 s, f = 36.8963. Structure annealed in 26 s, f = 30.1189. Structure annealed in 26 s, f = 20.6072. Structure annealed in 26 s, f = 27.4522. Structure annealed in 26 s, f = 25.6925. Structure annealed in 26 s, f = 20.0764. Structure annealed in 26 s, f = 25.6235. Structure annealed in 26 s, f = 30.6211. Structure annealed in 26 s, f = 27.7223. Structure annealed in 26 s, f = 33.5042. Structure annealed in 26 s, f = 28.6171. Structure annealed in 26 s, f = 28.1691. Structure annealed in 26 s, f = 29.0792. Structure annealed in 26 s, f = 20.9151. Structure annealed in 26 s, f = 22.1155. Structure annealed in 26 s, f = 19.5210. Structure annealed in 26 s, f = 31.3064. Structure annealed in 26 s, f = 30.7657. Structure annealed in 26 s, f = 18.5163. Structure annealed in 27 s, f = 53.2733. Structure annealed in 26 s, f = 28.1439. Structure annealed in 26 s, f = 26.1546. Structure annealed in 26 s, f = 24.8865. Structure annealed in 26 s, f = 24.6387. Structure annealed in 26 s, f = 23.2850. Structure annealed in 26 s, f = 18.6357. Structure annealed in 26 s, f = 36.8403. Structure annealed in 26 s, f = 24.9558. Structure annealed in 28 s, f = 23.7337. Structure annealed in 26 s, f = 28.5936. Structure annealed in 26 s, f = 28.4317. Structure annealed in 26 s, f = 18.4545. Structure annealed in 26 s, f = 26.5381. Structure annealed in 26 s, f = 30.0056. Structure annealed in 27 s, f = 34.8723. Structure annealed in 26 s, f = 25.2614. Structure annealed in 26 s, f = 28.8391. Structure annealed in 26 s, f = 27.5790. Structure annealed in 26 s, f = 33.3571. Structure annealed in 26 s, f = 43.4124. Structure annealed in 25 s, f = 26.9674. Structure annealed in 26 s, f = 30.2640. Structure annealed in 26 s, f = 20.5434. Structure annealed in 26 s, f = 32.0276. Structure annealed in 26 s, f = 26.0553. Structure annealed in 26 s, f = 18.6869. Structure annealed in 27 s, f = 317.470. Structure annealed in 26 s, f = 34.4728. Structure annealed in 26 s, f = 34.1573. Structure annealed in 25 s, f = 23.8208. Structure annealed in 26 s, f = 21.3900. Structure annealed in 26 s, f = 19.5080. Structure annealed in 26 s, f = 29.3582. Structure annealed in 26 s, f = 28.6252. Structure annealed in 26 s, f = 36.4090. Structure annealed in 26 s, f = 30.6450. Structure annealed in 26 s, f = 32.5754. Structure annealed in 26 s, f = 20.5827. Structure annealed in 26 s, f = 31.8603. Structure annealed in 26 s, f = 20.5082. Structure annealed in 27 s, f = 331.235. Structure annealed in 26 s, f = 33.7765. Structure annealed in 26 s, f = 27.1545. Structure annealed in 26 s, f = 21.9634. Structure annealed in 26 s, f = 29.6923. Structure annealed in 26 s, f = 25.9105. Structure annealed in 26 s, f = 33.5417. Structure annealed in 26 s, f = 20.3674. Structure annealed in 26 s, f = 24.6174. Structure annealed in 26 s, f = 23.5421. Structure annealed in 26 s, f = 32.8319. Structure annealed in 26 s, f = 22.6923. Structure annealed in 26 s, f = 25.6979. Structure annealed in 25 s, f = 22.5556. Structure annealed in 27 s, f = 21.7783. Structure annealed in 26 s, f = 31.8164. Structure annealed in 26 s, f = 21.2678. Structure annealed in 26 s, f = 22.7871. Structure annealed in 26 s, f = 27.3937. Structure annealed in 25 s, f = 25.0952. Structure annealed in 26 s, f = 39.7262. Structure annealed in 26 s, f = 30.2298. 100 structures finished in 61 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 17.38 88 0.0233 0.91 0 0.0132 0.06 33 35.3 0.50 5 1.7962 10.73 2 17.72 107 0.0240 0.92 0 0.0103 0.06 31 35.8 0.50 3 1.6869 11.42 3 18.45 101 0.0260 1.01 0 0.0109 0.05 30 35.2 0.49 4 1.6985 10.97 4 18.52 107 0.0246 0.78 0 0.0117 0.05 36 37.5 0.50 5 1.7062 11.25 5 18.64 91 0.0244 0.92 0 0.0066 0.04 35 37.3 0.51 4 1.7542 11.42 6 18.69 100 0.0262 0.89 0 0.0166 0.09 27 35.6 0.50 5 1.7350 11.78 7 19.32 117 0.0267 0.88 0 0.0184 0.09 28 37.2 0.50 4 1.7758 10.98 8 19.51 124 0.0265 0.92 0 0.0125 0.06 30 37.7 0.50 4 1.7163 11.65 9 19.52 100 0.0245 0.79 0 0.0099 0.05 33 40.1 0.50 6 2.0405 11.57 10 20.08 106 0.0259 1.00 0 0.0119 0.06 36 37.4 0.51 6 1.9539 12.30 11 20.37 113 0.0270 0.90 0 0.0144 0.06 36 37.4 0.51 5 1.8042 11.35 12 20.51 100 0.0258 0.93 0 0.0125 0.09 41 40.0 0.50 5 1.7229 8.86 13 20.54 109 0.0280 0.89 0 0.0167 0.09 32 37.7 0.50 5 1.7694 11.39 14 20.58 123 0.0268 0.92 0 0.0100 0.05 38 39.1 0.50 4 2.0041 15.19 15 20.61 108 0.0277 1.07 0 0.0095 0.05 35 37.9 0.50 4 1.7239 11.69 16 20.86 122 0.0269 0.91 0 0.0169 0.10 34 41.1 0.51 5 1.7972 11.79 17 20.92 116 0.0292 1.01 0 0.0143 0.09 34 36.7 0.49 6 1.9193 15.71 18 21.27 105 0.0290 1.32 0 0.0148 0.07 33 37.6 0.50 4 1.7370 10.63 19 21.39 116 0.0278 0.91 0 0.0099 0.06 39 40.5 0.50 6 1.7625 11.38 20 21.78 123 0.0289 0.99 0 0.0206 0.09 33 40.0 0.51 6 1.7533 8.45 Ave 19.83 109 0.0265 0.94 0 0.0131 0.07 34 37.9 0.50 5 1.7929 11.52 +/- 1.23 10 0.0017 0.11 0 0.0034 0.02 3 1.7 0.01 1 0.1006 1.59 Min 17.38 88 0.0233 0.78 0 0.0066 0.04 27 35.2 0.49 3 1.6869 8.45 Max 21.78 124 0.0292 1.32 0 0.0206 0.10 41 41.1 0.51 6 2.0405 15.71 Cut 0.10 0.20 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 115 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. 7481 of 7481 peaks, 7481 of 7481 assignments selected. Volume of 7481 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7481 peaks. Distance bounds: All : 7481 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1542 20.6% Limit 3.00-3.99 A : 2561 34.2% Limit 4.00-4.99 A : 1983 26.5% Limit 5.00-5.99 A : 814 10.9% Limit 6.00- A : 575 7.7% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9820 peaks, 2339 of 9820 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 286 12.2% Limit 3.00-3.99 A : 955 40.8% Limit 4.00-4.99 A : 715 30.6% Limit 5.00-5.99 A : 238 10.2% Limit 6.00- A : 144 6.2% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15807 peaks, 5987 of 15807 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 1189 19.9% Limit 3.00-3.99 A : 2106 35.2% Limit 4.00-4.99 A : 1551 25.9% Limit 5.00-5.99 A : 629 10.5% Limit 6.00- A : 506 8.5% 15807 of 15807 peaks, 15807 of 15807 assignments selected. 0 of 15807 peaks, 0 of 15807 assignments selected. Assignment of 15807 peaks deleted. 15807 of 15807 peaks, 15807 of 15807 assignments selected. Distance restraint file "cycle5.upl" read, 4420 upper limits, 5457 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 12255 upper limits added, 272/582 at lower/upper bound, average 4.20 A. 6709 duplicate distance restraints deleted. 1248 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4298 upper limits, 5145 assignments. Distance bounds: All : 4298 100.0% Intraresidue, |i-j|=0 : 1117 26.0% Sequential, |i-j|=1 : 1001 23.3% Short-range, |i-j|<=1 : 2118 49.3% Medium-range, 1<|i-j|<5: 1026 23.9% Long-range, |i-j|>=5 : 1154 26.8% Limit -2.99 A : 327 7.6% Limit 3.00-3.99 A : 1297 30.2% Limit 4.00-4.99 A : 1386 32.2% Limit 5.00-5.99 A : 810 18.8% Limit 6.00- A : 478 11.1% Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 26 s, f = 17.0042. Structure annealed in 25 s, f = 17.5195. Structure annealed in 25 s, f = 15.1924. Structure annealed in 25 s, f = 14.6224. Structure annealed in 25 s, f = 12.7972. Structure annealed in 26 s, f = 25.8253. Structure annealed in 25 s, f = 30.0713. Structure annealed in 25 s, f = 16.9461. Structure annealed in 26 s, f = 11.7179. Structure annealed in 25 s, f = 15.2426. Structure annealed in 25 s, f = 11.0966. Structure annealed in 25 s, f = 19.6420. Structure annealed in 26 s, f = 15.9470. Structure annealed in 25 s, f = 11.2476. Structure annealed in 25 s, f = 11.1027. Structure annealed in 25 s, f = 8.11027. Structure annealed in 25 s, f = 10.1474. Structure annealed in 25 s, f = 19.9770. Structure annealed in 25 s, f = 18.3627. Structure annealed in 25 s, f = 9.59282. Structure annealed in 25 s, f = 9.12815. Structure annealed in 25 s, f = 17.8234. Structure annealed in 25 s, f = 17.2659. Structure annealed in 25 s, f = 14.2470. Structure annealed in 25 s, f = 13.9838. Structure annealed in 26 s, f = 300.016. Structure annealed in 26 s, f = 12.1209. Structure annealed in 26 s, f = 271.266. Structure annealed in 25 s, f = 14.5726. Structure annealed in 25 s, f = 12.5197. Structure annealed in 25 s, f = 15.5494. Structure annealed in 25 s, f = 18.4809. Structure annealed in 25 s, f = 24.5725. Structure annealed in 25 s, f = 18.6623. Structure annealed in 25 s, f = 11.9565. Structure annealed in 25 s, f = 19.4223. Structure annealed in 25 s, f = 8.07750. Structure annealed in 26 s, f = 15.7590. Structure annealed in 25 s, f = 9.90540. Structure annealed in 25 s, f = 19.7632. Structure annealed in 25 s, f = 12.3940. Structure annealed in 25 s, f = 41.8744. Structure annealed in 25 s, f = 10.4428. Structure annealed in 26 s, f = 12.5379. Structure annealed in 25 s, f = 10.1681. Structure annealed in 25 s, f = 15.5757. Structure annealed in 25 s, f = 11.9987. Structure annealed in 25 s, f = 17.4892. Structure annealed in 26 s, f = 20.4817. Structure annealed in 25 s, f = 12.5103. Structure annealed in 25 s, f = 17.3913. Structure annealed in 25 s, f = 13.6670. Structure annealed in 25 s, f = 14.0861. Structure annealed in 25 s, f = 9.51144. Structure annealed in 25 s, f = 12.6990. Structure annealed in 25 s, f = 7.19678. Structure annealed in 26 s, f = 17.9266. Structure annealed in 26 s, f = 27.6224. Structure annealed in 25 s, f = 26.4822. Structure annealed in 25 s, f = 10.9316. Structure annealed in 25 s, f = 10.6969. Structure annealed in 25 s, f = 12.6494. Structure annealed in 25 s, f = 11.2127. Structure annealed in 25 s, f = 10.4348. Structure annealed in 25 s, f = 14.1990. Structure annealed in 25 s, f = 12.8107. Structure annealed in 25 s, f = 7.29485. Structure annealed in 25 s, f = 12.5359. Structure annealed in 25 s, f = 14.6892. Structure annealed in 25 s, f = 20.9531. Structure annealed in 26 s, f = 297.673. Structure annealed in 25 s, f = 14.9378. Structure annealed in 25 s, f = 13.3563. Structure annealed in 25 s, f = 17.6598. Structure annealed in 25 s, f = 11.0906. Structure annealed in 25 s, f = 17.3497. Structure annealed in 25 s, f = 16.3855. Structure annealed in 25 s, f = 17.1403. Structure annealed in 25 s, f = 8.69661. Structure annealed in 25 s, f = 13.4845. Structure annealed in 25 s, f = 17.4642. Structure annealed in 25 s, f = 19.6016. Structure annealed in 25 s, f = 13.3829. Structure annealed in 25 s, f = 7.78230. Structure annealed in 25 s, f = 17.1489. Structure annealed in 26 s, f = 321.857. Structure annealed in 25 s, f = 16.9433. Structure annealed in 25 s, f = 13.2031. Structure annealed in 25 s, f = 14.0129. Structure annealed in 25 s, f = 11.5654. Structure annealed in 25 s, f = 7.36503. Structure annealed in 25 s, f = 9.85188. Structure annealed in 25 s, f = 18.3728. Structure annealed in 25 s, f = 15.7591. Structure annealed in 25 s, f = 8.17795. Structure annealed in 25 s, f = 10.1120. Structure annealed in 25 s, f = 12.0871. Structure annealed in 25 s, f = 8.14032. 100 structures finished in 58 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 7.20 33 0.0105 0.39 0 0.0048 0.03 18 23.1 0.41 3 1.3019 9.11 2 7.28 31 0.0106 0.38 0 0.0050 0.03 21 23.0 0.42 3 1.2932 8.08 3 7.29 31 0.0114 0.49 0 0.0058 0.04 17 22.3 0.42 3 1.2750 8.33 4 7.37 32 0.0112 0.42 0 0.0045 0.03 17 23.0 0.41 4 1.3841 9.22 5 7.78 35 0.0123 0.40 0 0.0060 0.04 18 23.4 0.42 3 1.3289 9.32 6 8.08 41 0.0135 0.53 0 0.0052 0.04 15 23.7 0.42 3 1.2696 8.67 7 8.11 46 0.0136 0.53 0 0.0075 0.04 19 23.7 0.40 3 1.3994 9.32 8 8.18 38 0.0137 0.67 0 0.0057 0.04 21 23.0 0.42 3 1.2527 8.62 9 8.70 42 0.0129 0.52 0 0.0057 0.04 21 24.7 0.51 3 1.3513 8.55 10 9.13 41 0.0153 0.63 0 0.0099 0.04 21 24.5 0.41 3 1.3697 9.91 11 9.51 43 0.0152 0.64 0 0.0069 0.04 23 25.5 0.42 3 1.3831 9.41 12 9.59 48 0.0135 0.40 0 0.0064 0.04 26 27.2 0.40 5 1.6215 9.21 13 9.61 41 0.0133 0.39 0 0.0062 0.04 21 27.9 0.41 5 1.6124 8.85 14 9.85 55 0.0166 0.62 0 0.0077 0.04 19 25.4 0.42 3 1.4027 11.17 15 9.91 49 0.0146 0.43 0 0.0054 0.04 22 27.7 0.41 5 1.5056 8.62 16 10.11 37 0.0156 0.64 0 0.0073 0.04 25 26.3 0.40 4 1.4645 8.31 17 10.17 48 0.0177 0.60 0 0.0082 0.05 21 25.4 0.42 3 1.1805 7.86 18 10.43 61 0.0171 0.64 0 0.0077 0.06 22 26.6 0.41 3 1.3635 9.34 19 10.44 55 0.0174 0.66 0 0.0059 0.03 23 26.8 0.42 5 1.4927 8.55 20 10.70 43 0.0168 0.58 0 0.0044 0.03 19 27.0 0.41 6 1.7673 11.23 Ave 8.97 43 0.0141 0.53 0 0.0063 0.04 20 25.0 0.42 4 1.4010 9.08 +/- 1.18 8 0.0022 0.10 0 0.0014 0.01 3 1.8 0.02 1 0.1391 0.86 Min 7.20 31 0.0105 0.38 0 0.0044 0.03 15 22.3 0.40 3 1.1805 7.86 Max 10.70 61 0.0177 0.67 0 0.0099 0.06 26 27.9 0.51 6 1.7673 11.23 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 111 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. 7481 of 7481 peaks, 7481 of 7481 assignments selected. Volume of 7481 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7481 peaks. Distance bounds: All : 7481 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1542 20.6% Limit 3.00-3.99 A : 2561 34.2% Limit 4.00-4.99 A : 1983 26.5% Limit 5.00-5.99 A : 814 10.9% Limit 6.00- A : 575 7.7% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9820 peaks, 2339 of 9820 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 286 12.2% Limit 3.00-3.99 A : 955 40.8% Limit 4.00-4.99 A : 715 30.6% Limit 5.00-5.99 A : 238 10.2% Limit 6.00- A : 144 6.2% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15807 peaks, 5987 of 15807 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 1189 19.9% Limit 3.00-3.99 A : 2106 35.2% Limit 4.00-4.99 A : 1551 25.9% Limit 5.00-5.99 A : 629 10.5% Limit 6.00- A : 506 8.5% 15807 of 15807 peaks, 15807 of 15807 assignments selected. 0 of 15807 peaks, 0 of 15807 assignments selected. Assignment of 15807 peaks deleted. 15807 of 15807 peaks, 15807 of 15807 assignments selected. Distance restraint file "cycle6.upl" read, 4298 upper limits, 5145 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7481 of 15807 peaks, 8978 of 18886 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7481 peaks, 8193 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7481 peaks, 4794 assignments. 2339 of 15807 peaks, 2505 of 18886 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 2201 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15807 peaks, 7403 of 18886 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 6613 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 12235 upper limits added, 295/584 at lower/upper bound, average 4.20 A. 6725 duplicate distance restraints deleted. 846 ambiguous distance restraints replaced by 1315 unambiguous ones. 1819 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4160 upper limits, 4160 assignments. Distance bounds: All : 4160 100.0% Intraresidue, |i-j|=0 : 1043 25.1% Sequential, |i-j|=1 : 983 23.6% Short-range, |i-j|<=1 : 2026 48.7% Medium-range, 1<|i-j|<5: 1018 24.5% Long-range, |i-j|>=5 : 1116 26.8% Limit -2.99 A : 274 6.6% Limit 3.00-3.99 A : 1188 28.6% Limit 4.00-4.99 A : 1325 31.9% Limit 5.00-5.99 A : 830 20.0% Limit 6.00- A : 543 13.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. Structure annealed in 23 s, f = 20.4942. Structure annealed in 24 s, f = 34.7570. Structure annealed in 23 s, f = 9.51467. Structure annealed in 24 s, f = 7.49374. Structure annealed in 24 s, f = 13.6784. Structure annealed in 24 s, f = 14.6149. Structure annealed in 23 s, f = 16.3630. Structure annealed in 24 s, f = 5.21396. Structure annealed in 24 s, f = 13.3995. Structure annealed in 24 s, f = 17.0070. Structure annealed in 24 s, f = 8.57304. Structure annealed in 23 s, f = 9.93276. Structure annealed in 24 s, f = 14.4599. Structure annealed in 24 s, f = 19.7635. Structure annealed in 24 s, f = 15.6076. Structure annealed in 24 s, f = 15.6468. Structure annealed in 24 s, f = 317.309. Structure annealed in 24 s, f = 6.32371. Structure annealed in 23 s, f = 11.5387. Structure annealed in 24 s, f = 26.0860. Structure annealed in 24 s, f = 17.3637. Structure annealed in 24 s, f = 21.0522. Structure annealed in 23 s, f = 8.65052. Structure annealed in 24 s, f = 12.8374. Structure annealed in 24 s, f = 15.6120. Structure annealed in 23 s, f = 16.2735. Structure annealed in 23 s, f = 11.2523. Structure annealed in 24 s, f = 14.2163. Structure annealed in 23 s, f = 6.54394. Structure annealed in 24 s, f = 12.0128. Structure annealed in 24 s, f = 7.51657. Structure annealed in 23 s, f = 7.88842. Structure annealed in 23 s, f = 7.76800. Structure annealed in 24 s, f = 21.1103. Structure annealed in 24 s, f = 8.62020. Structure annealed in 24 s, f = 38.4889. Structure annealed in 24 s, f = 12.5041. Structure annealed in 23 s, f = 5.23548. Structure annealed in 24 s, f = 8.12176. Structure annealed in 25 s, f = 286.525. Structure annealed in 24 s, f = 11.4847. Structure annealed in 23 s, f = 9.25697. Structure annealed in 24 s, f = 14.5643. Structure annealed in 23 s, f = 13.1323. Structure annealed in 23 s, f = 12.5118. Structure annealed in 24 s, f = 13.5253. Structure annealed in 24 s, f = 259.067. Structure annealed in 24 s, f = 15.8327. Structure annealed in 24 s, f = 8.46901. Structure annealed in 24 s, f = 27.0731. Structure annealed in 23 s, f = 12.8950. Structure annealed in 23 s, f = 6.31145. Structure annealed in 24 s, f = 12.5186. Structure annealed in 23 s, f = 8.39034. Structure annealed in 23 s, f = 13.3681. Structure annealed in 23 s, f = 15.3785. Structure annealed in 24 s, f = 8.21574. Structure annealed in 23 s, f = 5.46306. Structure annealed in 23 s, f = 8.39979. Structure annealed in 23 s, f = 14.8190. Structure annealed in 23 s, f = 9.73529. Structure annealed in 23 s, f = 11.0439. Structure annealed in 23 s, f = 9.96956. Structure annealed in 24 s, f = 22.6658. Structure annealed in 24 s, f = 8.81186. Structure annealed in 23 s, f = 6.13159. Structure annealed in 24 s, f = 72.2031. Structure annealed in 24 s, f = 24.5781. Structure annealed in 23 s, f = 16.5036. Structure annealed in 23 s, f = 9.92679. Structure annealed in 24 s, f = 17.3846. Structure annealed in 23 s, f = 7.72088. Structure annealed in 24 s, f = 10.5309. Structure annealed in 23 s, f = 25.0712. Structure annealed in 24 s, f = 14.5665. Structure annealed in 23 s, f = 8.11391. Structure annealed in 23 s, f = 8.42820. Structure annealed in 23 s, f = 16.9660. Structure annealed in 24 s, f = 10.3324. Structure annealed in 23 s, f = 13.6921. Structure annealed in 23 s, f = 8.27292. Structure annealed in 23 s, f = 12.5332. Structure annealed in 24 s, f = 13.5155. Structure annealed in 24 s, f = 13.7244. Structure annealed in 23 s, f = 8.63098. Structure annealed in 24 s, f = 11.7533. Structure annealed in 23 s, f = 6.38639. Structure annealed in 23 s, f = 8.39960. Structure annealed in 23 s, f = 23.9744. Structure annealed in 24 s, f = 12.6854. Structure annealed in 24 s, f = 12.0848. Structure annealed in 23 s, f = 6.42749. Structure annealed in 24 s, f = 36.0152. Structure annealed in 23 s, f = 9.00538. Structure annealed in 24 s, f = 8.00493. Structure annealed in 24 s, f = 9.90612. 100 structures finished in 56 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 5.21 19 0.0100 0.40 0 0.0084 0.05 14 17.5 0.36 2 1.1151 8.14 2 5.24 20 0.0112 0.39 0 0.0053 0.04 13 17.1 0.36 1 0.9695 7.89 3 5.46 19 0.0113 0.43 0 0.0060 0.03 14 17.4 0.36 2 1.1170 8.38 4 6.13 23 0.0135 0.60 0 0.0041 0.03 15 18.4 0.37 1 1.0701 8.22 5 6.31 22 0.0111 0.37 0 0.0044 0.03 18 19.8 0.37 1 1.0431 8.18 6 6.32 29 0.0120 0.53 0 0.0061 0.03 17 19.0 0.41 2 1.1589 8.38 7 6.39 25 0.0125 0.41 0 0.0079 0.04 16 19.4 0.34 4 1.2961 8.37 8 6.43 24 0.0124 0.42 0 0.0063 0.03 18 20.0 0.38 1 1.0766 8.38 9 6.54 27 0.0127 0.44 0 0.0055 0.03 15 20.7 0.38 2 1.1501 7.90 10 7.49 35 0.0140 0.49 0 0.0051 0.03 21 21.2 0.36 2 1.2092 7.68 11 7.52 34 0.0166 0.56 0 0.0081 0.06 12 20.9 0.37 2 1.1975 8.99 12 7.72 25 0.0142 0.57 0 0.0081 0.05 18 21.3 0.37 3 1.4065 10.52 13 7.77 28 0.0154 0.64 0 0.0107 0.09 19 21.6 0.36 2 1.1841 8.51 14 7.89 42 0.0150 0.53 0 0.0056 0.03 19 22.4 0.38 2 1.1711 8.46 15 8.00 36 0.0158 0.58 0 0.0064 0.03 17 21.6 0.36 5 1.4652 8.51 16 8.11 36 0.0187 0.57 0 0.0060 0.03 15 20.9 0.38 2 1.1575 8.41 17 8.12 26 0.0162 0.88 0 0.0028 0.02 20 20.9 0.37 2 1.1286 7.18 18 8.22 40 0.0183 0.59 0 0.0096 0.05 13 20.8 0.39 2 1.1589 9.04 19 8.27 33 0.0169 0.75 0 0.0067 0.05 15 22.3 0.38 2 1.1245 8.10 20 8.39 28 0.0169 0.65 0 0.0062 0.03 21 21.6 0.39 2 1.1900 8.78 Ave 7.08 29 0.0142 0.54 0 0.0065 0.04 17 20.2 0.37 2 1.1695 8.40 +/- 1.05 7 0.0025 0.13 0 0.0018 0.02 3 1.6 0.01 1 0.1112 0.64 Min 5.21 19 0.0100 0.37 0 0.0028 0.02 12 17.1 0.34 1 0.9695 7.18 Max 8.39 42 0.0187 0.88 0 0.0107 0.09 21 22.4 0.41 5 1.4652 10.52 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 109 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4160 upper limits, 4160 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7481 peaks, 4794 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 12 PRO HG2 HG3 1.0170 20 -------------------- as input 12 PRO HD2 HD3 0.4967 20 -------------------- as input 25 GLN HB2 HB3 1.1291 20 ******************** swapped 25 GLN HE21 HE22 0.5247 20 ******************** swapped 26 LEU HB2 HB3 0.2633 20 -------------------- as input 27 TYR HB2 HB3 1.5822 20 -------------------- as input 28 GLU HB2 HB3 1.2709 20 -------------------- as input 29 LEU HB2 HB3 0.5810 20 ******************** swapped 32 ASP HB2 HB3 1.0026 20 -------------------- as input 33 PRO HB2 HB3 0.4464 20 ******************** swapped 33 PRO HG2 HG3 4.1755 20 -------------------- as input 33 PRO HD2 HD3 0.6925 20 -------------------- as input 34 LYS HB2 HB3 1.0933 20 ******************** swapped 34 LYS HG2 HG3 2.9712 20 ******************** swapped 37 GLU HB2 HB3 1.2046 20 -------------------- as input 37 GLU HG2 HG3 0.7143 20 ******************** swapped 39 LEU HB2 HB3 2.9386 20 ******************** swapped 40 ASP HB2 HB3 1.5328 20 -------------------- as input 41 ASP HB2 HB3 0.9940 20 ******************** swapped 42 LEU HB2 HB3 0.2628 20 -------------------- as input 43 PHE HB2 HB3 4.1039 20 -------------------- as input 46 MET HG2 HG3 6.1140 20 ******************** swapped 47 GLN HB2 HB3 1.7668 20 ******************** swapped 47 GLN HG2 HG3 5.1731 20 -------------------- as input 48 LYS HB2 HB3 3.7445 20 ******************** swapped 48 LYS HG2 HG3 0.5973 20 -------------------- as input 50 GLY HA2 HA3 2.2612 20 ******************** swapped 52 PRO HB2 HB3 3.1187 20 ******************** swapped 52 PRO HD2 HD3 2.2152 20 ******************** swapped 56 ILE HG12 HG13 0.4723 20 ******************** swapped 57 PRO HB2 HB3 0.9374 20 -------------------- as input 57 PRO HG2 HG3 1.5867 20 ******************** swapped 57 PRO HD2 HD3 3.0723 20 -------------------- as input 59 MET HB2 HB3 0.4721 20 -------------------- as input 59 MET HG2 HG3 1.0331 20 -------------------- as input 64 LEU HB2 HB3 1.2723 20 -------------------- as input 66 LEU HB2 HB3 1.4828 20 -------------------- as input 66 LEU QD1 QD2 25.0113 20 ******************** swapped 67 PHE HB2 HB3 2.8048 20 -------------------- as input 68 MET HB2 HB3 3.5362 20 -------------------- as input 68 MET HG2 HG3 4.4046 20 -------------------- as input 69 LEU HB2 HB3 1.6262 20 -------------------- as input 70 TYR HB2 HB3 0.9236 20 -------------------- as input 72 LEU HB2 HB3 1.7943 20 -------------------- as input 75 GLU HB2 HB3 1.5760 20 -------------------- as input 75 GLU HG2 HG3 2.9720 20 ******************** swapped 76 LYS HB2 HB3 4.6377 20 ******************** swapped 76 LYS HG2 HG3 7.6011 20 -------------------- as input 76 LYS HD2 HD3 1.4728 20 -------------------- as input 77 GLY HA2 HA3 2.7125 20 -------------------- as input 78 GLY HA2 HA3 0.9331 20 -------------------- as input 81 GLU HB2 HB3 2.8084 20 ******************** swapped 83 ILE HG12 HG13 1.2694 20 ******************** swapped 84 ASN HB2 HB3 0.9120 20 ******************** swapped 84 ASN HD21 HD22 1.6107 20 ******************** swapped 85 LYS HB2 HB3 5.9685 20 -------------------- as input 85 LYS HG2 HG3 2.4821 20 -------------------- as input 85 LYS HD2 HD3 2.9369 20 -------------------- as input 85 LYS HE2 HE3 3.1582 20 -------------------- as input 87 LEU HB2 HB3 4.3089 20 ******************** swapped 88 TRP HB2 HB3 1.6231 20 ******************** swapped 90 GLU HB2 HB3 1.8849 20 -------------------- as input 90 GLU HG2 HG3 1.8133 20 ******************** swapped 91 ILE HG12 HG13 3.1050 20 -------------------- as input 93 LYS HB2 HB3 4.9473 20 ******************** swapped 93 LYS HG2 HG3 1.0335 20 -------------------- as input 93 LYS HD2 HD3 1.6438 20 ******************** swapped 93 LYS HE2 HE3 1.7658 20 -------------------- as input 94 GLY HA2 HA3 1.0171 20 ******************** swapped 96 ASN HB2 HB3 0.5621 20 -------------------- as input 96 ASN HD21 HD22 0.9067 20 ******************** swapped 97 LEU HB2 HB3 1.6673 20 -------------------- as input 98 PRO HB2 HB3 0.9862 20 -------------------- as input 98 PRO HG2 HG3 5.4083 20 -------------------- as input 98 PRO HD2 HD3 0.7445 20 ******************** swapped 101 ILE HG12 HG13 1.3494 20 ******************** swapped 108 LEU HB2 HB3 3.1538 20 -------------------- as input 109 ARG HB2 HB3 0.5399 20 -------------------- as input 109 ARG HG2 HG3 1.0140 20 ******************** swapped 111 GLN HB2 HB3 2.9555 20 -------------------- as input 113 MET HB2 HB3 3.3976 20 -------------------- as input 113 MET HG2 HG3 1.2935 20 ******************** swapped 115 TYR HB2 HB3 1.3868 20 -------------------- as input 116 LEU HB2 HB3 1.3868 20 ******************** swapped 117 TYR HB2 HB3 0.5595 20 ******************** swapped 120 GLU HB2 HB3 0.7474 20 -------------------- as input 123 LYS HB2 HB3 2.9730 20 ******************** swapped 123 LYS HG2 HG3 0.9389 20 ******************** swapped 124 ARG HB2 HB3 0.9365 20 ******************** swapped 124 ARG HG2 HG3 0.2268 20 ******************** swapped 126 LEU HB2 HB3 2.5180 20 -------------------- as input 128 ASN HB2 HB3 3.0144 20 -------------------- as input 128 ASN HD21 HD22 2.4750 20 -------------------- as input 129 PRO HB2 HB3 1.0009 20 -------------------- as input 129 PRO HD2 HD3 2.0050 20 -------------------- as input 130 ASN HB2 HB3 2.7902 20 -------------------- as input 130 ASN HD21 HD22 0.2271 20 -------------------- as input 132 LEU HB2 HB3 0.6578 20 -------------------- as input 133 GLN HB2 HB3 3.8268 20 -------------------- as input 133 GLN HG2 HG3 6.8935 20 -------------------- as input 133 GLN HE21 HE22 3.5024 20 -------------------- as input 136 ILE HG12 HG13 1.8676 20 ******************** swapped 137 ASP HB2 HB3 2.3481 20 -------------------- as input 139 ASN HB2 HB3 1.7840 20 ******************** swapped 139 ASN HD21 HD22 4.6008 20 ******************** swapped 140 ARG HB2 HB3 4.5855 20 -------------------- as input 140 ARG HG2 HG3 2.5123 20 ******************** swapped 107 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1162 chemical shifts. Macro file "finalstereo.cya" written, 128 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 23 - HZ PHE 23 3.81 4.26 4.26 Upper QD PHE 67 - HZ PHE 67 4.10 4.26 4.26 Upper QD PHE 106 - HZ PHE 106 3.90 4.26 4.26 Number of modified restraints: 4274 Distance restraint file "final.upl" written, 4194 upper limits, 4194 assignments. Distance bounds: All : 4274 100.0% Intraresidue, |i-j|=0 : 1063 24.9% Sequential, |i-j|=1 : 1002 23.4% Short-range, |i-j|<=1 : 2065 48.3% Medium-range, 1<|i-j|<5: 1097 25.7% Long-range, |i-j|>=5 : 1112 26.0% Limit -2.99 A : 347 8.1% Limit 3.00-3.99 A : 1226 28.7% Limit 4.00-4.99 A : 1396 32.7% Limit 5.00-5.99 A : 823 19.3% Limit 6.00- A : 482 11.3% Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 24 s, f = 6.00587. Structure annealed in 24 s, f = 9.04657. Structure annealed in 24 s, f = 11.8433. Structure annealed in 24 s, f = 5.41336. Structure annealed in 24 s, f = 6.78887. Structure annealed in 24 s, f = 5.01760. Structure annealed in 24 s, f = 9.59617. Structure annealed in 24 s, f = 7.09128. Structure annealed in 24 s, f = 8.38296. Structure annealed in 24 s, f = 8.65954. Structure annealed in 24 s, f = 5.18488. Structure annealed in 24 s, f = 7.03178. Structure annealed in 24 s, f = 6.74326. Structure annealed in 24 s, f = 6.21359. Structure annealed in 24 s, f = 5.35008. Structure annealed in 25 s, f = 5.28942. Structure annealed in 24 s, f = 8.61967. Structure annealed in 24 s, f = 4.65712. Structure annealed in 24 s, f = 6.42441. Structure annealed in 24 s, f = 5.92790. Structure annealed in 24 s, f = 6.89524. Structure annealed in 24 s, f = 5.68260. Structure annealed in 24 s, f = 4.88592. Structure annealed in 25 s, f = 10.4848. Structure annealed in 24 s, f = 239.224. Structure annealed in 24 s, f = 5.04000. Structure annealed in 24 s, f = 5.13991. Structure annealed in 24 s, f = 5.47561. Structure annealed in 24 s, f = 6.19019. Structure annealed in 24 s, f = 11.8989. Structure annealed in 24 s, f = 6.74254. Structure annealed in 24 s, f = 5.33999. Structure annealed in 24 s, f = 6.25636. Structure annealed in 24 s, f = 9.46575. Structure annealed in 24 s, f = 8.31015. Structure annealed in 24 s, f = 8.33305. Structure annealed in 24 s, f = 4.87475. Structure annealed in 24 s, f = 4.74075. Structure annealed in 24 s, f = 5.35925. Structure annealed in 24 s, f = 8.54200. Structure annealed in 24 s, f = 9.13486. Structure annealed in 24 s, f = 4.83498. Structure annealed in 24 s, f = 4.75669. Structure annealed in 24 s, f = 13.4966. Structure annealed in 24 s, f = 6.71817. Structure annealed in 24 s, f = 10.0903. Structure annealed in 25 s, f = 442.043. Structure annealed in 24 s, f = 6.23778. Structure annealed in 24 s, f = 7.00524. Structure annealed in 24 s, f = 12.6107. Structure annealed in 24 s, f = 8.16258. Structure annealed in 24 s, f = 4.82771. Structure annealed in 24 s, f = 4.37650. Structure annealed in 24 s, f = 6.48895. Structure annealed in 24 s, f = 6.28441. Structure annealed in 24 s, f = 9.95838. Structure annealed in 24 s, f = 4.34208. Structure annealed in 24 s, f = 7.34524. Structure annealed in 24 s, f = 8.17245. Structure annealed in 24 s, f = 6.38844. Structure annealed in 24 s, f = 8.99018. Structure annealed in 24 s, f = 5.30365. Structure annealed in 24 s, f = 5.12999. Structure annealed in 24 s, f = 7.82857. Structure annealed in 24 s, f = 5.59373. Structure annealed in 24 s, f = 7.13633. Structure annealed in 24 s, f = 5.95629. Structure annealed in 23 s, f = 6.07752. Structure annealed in 24 s, f = 9.51943. Structure annealed in 24 s, f = 7.66972. Structure annealed in 23 s, f = 6.77668. Structure annealed in 24 s, f = 6.87707. Structure annealed in 23 s, f = 6.13936. Structure annealed in 24 s, f = 5.63008. Structure annealed in 24 s, f = 4.57538. Structure annealed in 24 s, f = 4.84803. Structure annealed in 24 s, f = 6.06954. Structure annealed in 24 s, f = 6.04644. Structure annealed in 24 s, f = 6.33517. Structure annealed in 23 s, f = 6.77109. Structure annealed in 24 s, f = 6.30412. Structure annealed in 24 s, f = 6.57566. Structure annealed in 24 s, f = 6.89646. Structure annealed in 23 s, f = 7.21442. Structure annealed in 24 s, f = 6.03933. Structure annealed in 24 s, f = 5.87943. Structure annealed in 23 s, f = 6.80905. Structure annealed in 24 s, f = 12.4332. Structure annealed in 24 s, f = 5.71556. Structure annealed in 24 s, f = 6.94740. Structure annealed in 24 s, f = 5.31776. Structure annealed in 24 s, f = 5.40510. Structure annealed in 24 s, f = 5.08251. Structure annealed in 24 s, f = 6.96946. Structure annealed in 24 s, f = 9.37562. Structure annealed in 24 s, f = 5.27051. Structure annealed in 24 s, f = 4.96402. 100 structures finished in 55 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 4.34 6 0.0064 0.15 0 0.0064 0.04 10 16.5 0.36 1 1.0965 8.33 2 4.38 10 0.0064 0.13 0 0.0044 0.03 11 16.7 0.37 2 1.0357 8.03 3 4.58 8 0.0065 0.15 0 0.0056 0.04 12 17.4 0.37 2 1.1004 8.01 4 4.66 11 0.0078 0.28 0 0.0056 0.03 11 16.9 0.36 1 1.0594 6.83 5 4.74 5 0.0072 0.36 0 0.0062 0.04 10 17.4 0.37 2 1.0696 7.96 6 4.76 10 0.0071 0.22 0 0.0065 0.04 11 17.5 0.37 2 1.0976 8.19 7 4.83 14 0.0080 0.27 0 0.0049 0.03 11 17.5 0.37 1 1.0091 5.60 8 4.84 13 0.0082 0.27 0 0.0038 0.02 11 17.2 0.37 1 0.9998 5.92 9 4.85 12 0.0083 0.26 0 0.0065 0.04 12 17.2 0.36 1 1.0209 6.75 10 4.87 10 0.0078 0.26 0 0.0050 0.03 13 17.7 0.36 2 1.1268 8.19 11 4.89 13 0.0089 0.40 0 0.0065 0.03 11 17.3 0.36 2 1.1904 8.15 12 4.96 14 0.0085 0.28 0 0.0061 0.04 11 17.6 0.36 1 1.0202 6.13 13 5.02 8 0.0099 0.54 0 0.0041 0.03 13 16.9 0.36 2 1.1343 8.57 14 5.04 13 0.0103 0.53 0 0.0059 0.03 9 16.8 0.37 1 1.0054 6.68 15 5.08 8 0.0096 0.54 0 0.0078 0.04 12 17.4 0.37 2 1.1648 8.32 16 5.13 12 0.0092 0.41 0 0.0073 0.04 13 17.9 0.36 2 1.1858 7.98 17 5.14 17 0.0093 0.36 0 0.0059 0.03 11 17.9 0.37 1 1.1410 6.30 18 5.18 13 0.0101 0.71 0 0.0043 0.03 13 16.9 0.37 1 1.0529 8.19 19 5.27 12 0.0099 0.53 0 0.0038 0.02 13 18.1 0.37 2 1.1183 7.99 20 5.29 19 0.0097 0.37 0 0.0061 0.03 11 17.6 0.37 2 1.1886 7.78 Ave 4.89 11 0.0085 0.35 0 0.0056 0.03 11 17.3 0.37 2 1.0909 7.49 +/- 0.26 3 0.0013 0.15 0 0.0011 0.01 1 0.4 0.00 0 0.0627 0.92 Min 4.34 5 0.0064 0.13 0 0.0038 0.02 9 16.5 0.36 1 0.9998 5.60 Max 5.29 19 0.0103 0.71 0 0.0078 0.04 13 18.1 0.37 2 1.1904 8.57 Cut 0.10 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 98 28 1 0 2 99 27 1 0 3 94 32 1 0 4 96 30 1 0 5 98 28 1 0 6 97 29 1 0 7 101 25 1 0 8 96 30 1 0 9 97 29 1 0 10 94 32 1 0 11 100 26 1 0 12 98 28 1 0 13 95 31 1 0 14 96 30 1 0 15 96 29 1 1 (MET 11) 16 97 29 1 0 17 101 25 1 0 18 103 23 1 0 19 94 32 1 0 20 96 30 1 0 all 76.6% 22.6% 0.8% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 82 s Total computation time: 1352 s *** ERROR: Illegal command "~". ======================= Check ======================== Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 MET 11 H ASP 13 H HIS 14 H HE1 GLY 15 H ASP 16 H TRP 17 H HD1 HE3 THR 18 H TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE GLN 25 H LEU 26 H TYR 27 H GLU 28 H LEU 29 H GLY 31 H ASP 32 H LYS 34 H ARG 35 H QD PHE 43 H SER 44 H LYS 48 H ARG 49 H GLY 50 H THR 51 H VAL 53 H ASN 54 H ARG 55 H HB2 ILE 56 H ILE 58 H MET 59 H ALA 60 H LYS 61 H GLN 62 H VAL 63 H LEU 64 H ASP 65 H TYR 70 QE LEU 79 H ASN 84 H LYS 85 H LYS 86 H TRP 88 H ARG 89 H GLU 90 H ILE 91 H THR 92 H LYS 93 H GLY 94 H LEU 95 H ASN 96 H THR 99 H SER 100 H ILE 101 H THR 102 H SER 103 H ALA 104 H ALA 105 H PHE 106 H THR 107 H LEU 108 H ARG 109 H THR 110 H GLN 111 H TYR 117 HB2 CYS 121 H HG GLU 122 H LYS 123 H ARG 124 H GLY 125 H LEU 126 H SER 127 H ASN 128 H ASN 130 H GLU 131 H LEU 132 H GLN 133 H ALA 134 H ALA 135 H ILE 136 H ASP 137 H SER 138 H ASN 139 H ARG 140 H ARG 141 H GLU 142 H GLY 143 H ARG 144 H ARG 145 H 155 missing chemical shifts, completeness 81.9%. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4795 0.000 0.000 0.022 0.001 0 0.030 2 7471 0.000 0.000 0.017 0.001 0 0.020 3 7471 0.000 0.000 0.262 0.015 0 0.600 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 : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1697 0.000 0.000 0.026 0.002 0 0.030 2 2339 0.000 0.000 0.003 0.000 0 0.020 3 2339 0.000 0.000 0.000 0.000 0 0.600 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 : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG1 VAL 82 -1.114 7.40 0.81 0.26 -0.27 1.54 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3804 0.000 0.000 0.019 0.001 0 0.030 2 5987 0.000 0.000 0.021 0.000 1 0.020 3 5987 0.000 0.000 0.148 0.002 0 0.600 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 10740 2 -0.021 HD3 ARG 109 1 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 6 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle1.upl" read, 7544 upper limits, 33474 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13628 upper limits added, 188/936 at lower/upper bound, average 4.36 A. 5409 duplicate distance restraints deleted. 2797 of 8219 distance restraints, 5258 of 17148 assignments selected. 2771 restraints: 3 unchanged, 2768 combined, 0 deleted. 8193 of 8193 distance restraints, 22314 of 22314 assignments selected. 2233 distance restraints deleted. Distance restraint file "cycle2.upl" written, 5960 upper limits, 17355 assignments. Distance bounds: All : 5960 100.0% Intraresidue, |i-j|=0 : 1055 17.7% Sequential, |i-j|=1 : 1316 22.1% Short-range, |i-j|<=1 : 2371 39.8% Medium-range, 1<|i-j|<5: 1628 27.3% Long-range, |i-j|>=5 : 1961 32.9% Limit -2.99 A : 347 5.8% Limit 3.00-3.99 A : 2678 44.9% Limit 4.00-4.99 A : 2018 33.9% Limit 5.00-5.99 A : 614 10.3% Limit 6.00- A : 303 5.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 75 s, f = 134.994. Structure annealed in 72 s, f = 132.351. Structure annealed in 75 s, f = 154.953. Structure annealed in 64 s, f = 130.434. Structure annealed in 77 s, f = 129.895. Structure annealed in 77 s, f = 124.485. Structure annealed in 75 s, f = 151.764. Structure annealed in 76 s, f = 128.202. Structure annealed in 77 s, f = 165.445. Structure annealed in 75 s, f = 159.736. Structure annealed in 77 s, f = 127.567. Structure annealed in 76 s, f = 134.383. Structure annealed in 77 s, f = 140.680. Structure annealed in 75 s, f = 128.185. Structure annealed in 76 s, f = 134.523. Structure annealed in 77 s, f = 151.998. Structure annealed in 75 s, f = 124.730. Structure annealed in 76 s, f = 156.039. Structure annealed in 77 s, f = 132.983. Structure annealed in 75 s, f = 140.557. Structure annealed in 76 s, f = 136.769. Structure annealed in 75 s, f = 123.818. Structure annealed in 76 s, f = 121.954. Structure annealed in 76 s, f = 138.014. Structure annealed in 76 s, f = 131.915. Structure annealed in 75 s, f = 119.612. Structure annealed in 77 s, f = 119.151. Structure annealed in 76 s, f = 129.594. Structure annealed in 74 s, f = 129.913. Structure annealed in 75 s, f = 125.121. Structure annealed in 76 s, f = 133.525. Structure annealed in 75 s, f = 118.722. Structure annealed in 76 s, f = 123.244. Structure annealed in 75 s, f = 133.808. Structure annealed in 79 s, f = 374.929. Structure annealed in 75 s, f = 158.396. Structure annealed in 75 s, f = 124.326. Structure annealed in 75 s, f = 135.329. Structure annealed in 75 s, f = 119.384. Structure annealed in 76 s, f = 148.934. Structure annealed in 76 s, f = 126.454. Structure annealed in 76 s, f = 121.754. Structure annealed in 76 s, f = 124.037. Structure annealed in 76 s, f = 133.398. Structure annealed in 74 s, f = 127.617. Structure annealed in 75 s, f = 129.487. Structure annealed in 75 s, f = 130.885. Structure annealed in 75 s, f = 133.196. Structure annealed in 76 s, f = 141.474. Structure annealed in 76 s, f = 137.258. Structure annealed in 75 s, f = 129.161. Structure annealed in 75 s, f = 132.717. Structure annealed in 71 s, f = 126.500. Structure annealed in 74 s, f = 136.523. Structure annealed in 73 s, f = 140.246. Structure annealed in 71 s, f = 128.954. Structure annealed in 73 s, f = 119.535. Structure annealed in 74 s, f = 122.541. Structure annealed in 65 s, f = 134.726. Structure annealed in 74 s, f = 131.337. Structure annealed in 72 s, f = 150.234. Structure annealed in 73 s, f = 144.033. Structure annealed in 70 s, f = 132.398. Structure annealed in 72 s, f = 155.609. Structure annealed in 73 s, f = 133.244. Structure annealed in 75 s, f = 130.410. Structure annealed in 75 s, f = 125.093. Structure annealed in 63 s, f = 128.813. Structure annealed in 73 s, f = 123.011. Structure annealed in 70 s, f = 116.900. Structure annealed in 73 s, f = 145.556. Structure annealed in 73 s, f = 127.782. Structure annealed in 73 s, f = 127.379. Structure annealed in 66 s, f = 132.161. Structure annealed in 75 s, f = 129.994. Structure annealed in 75 s, f = 130.054. Structure annealed in 75 s, f = 137.394. Structure annealed in 64 s, f = 133.362. Structure annealed in 73 s, f = 126.014. Structure annealed in 72 s, f = 126.203. Structure annealed in 63 s, f = 122.773. Structure annealed in 63 s, f = 118.694. Structure annealed in 71 s, f = 127.220. Structure annealed in 71 s, f = 128.691. Structure annealed in 75 s, f = 124.729. Structure annealed in 64 s, f = 198.679. Structure annealed in 73 s, f = 133.517. Structure annealed in 72 s, f = 126.240. Structure annealed in 68 s, f = 132.065. Structure annealed in 72 s, f = 134.620. Structure annealed in 69 s, f = 134.515. Structure annealed in 73 s, f = 163.332. Structure annealed in 69 s, f = 121.614. Structure annealed in 71 s, f = 121.958. Structure annealed in 73 s, f = 137.321. Structure annealed in 70 s, f = 128.824. Structure annealed in 74 s, f = 121.207. 100 structures finished in 158 s (1 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 116.90 15 0.0488 1.66 0 0.0184 0.11 40 49.6 0.48 9 2.1924 11.39 2 118.72 17 0.0488 1.36 2 0.0288 0.22 55 54.1 0.42 16 2.6375 13.50 3 119.13 16 0.0489 1.52 0 0.0280 0.14 45 51.9 0.56 17 2.5029 10.49 4 119.15 17 0.0492 1.56 0 0.0273 0.16 39 51.1 0.41 16 2.6923 11.66 5 119.38 16 0.0487 1.51 0 0.0295 0.18 45 53.5 0.54 15 2.5720 11.57 6 119.54 15 0.0492 1.77 0 0.0259 0.14 48 50.7 0.50 12 2.2724 12.83 7 119.61 16 0.0491 1.68 0 0.0258 0.15 48 53.6 0.47 14 2.3812 10.09 8 121.21 19 0.0495 1.59 0 0.0151 0.08 56 53.3 0.39 13 2.1597 10.22 9 121.61 20 0.0494 1.46 0 0.0263 0.15 55 55.0 0.38 13 2.5535 11.87 10 121.79 17 0.0493 1.45 0 0.0342 0.17 50 57.2 0.43 14 2.6468 12.26 11 121.95 16 0.0493 1.57 0 0.0245 0.13 54 53.8 0.44 16 2.7465 12.34 12 121.95 16 0.0491 1.64 0 0.0281 0.15 47 56.3 0.58 14 2.6114 12.79 13 122.54 16 0.0496 1.39 0 0.0274 0.17 48 54.0 0.51 13 2.6188 14.15 14 122.77 16 0.0493 1.60 0 0.0218 0.14 62 58.1 0.42 9 2.1594 10.69 15 123.01 15 0.0500 1.58 4 0.0394 0.23 44 52.9 0.42 10 2.2566 12.62 16 123.24 17 0.0497 1.54 0 0.0196 0.10 51 56.3 0.46 15 2.3789 11.98 17 123.82 13 0.0493 1.37 0 0.0162 0.09 59 60.6 0.59 15 2.4737 10.56 18 124.04 15 0.0498 1.51 0 0.0203 0.13 47 55.3 0.47 14 2.5542 11.52 19 124.33 15 0.0497 1.60 0 0.0272 0.15 59 58.3 0.45 12 2.3676 11.00 20 124.48 13 0.0499 1.56 0 0.0120 0.07 46 57.0 0.51 14 2.5095 13.35 Ave 121.46 16 0.0493 1.55 0 0.0248 0.14 50 54.6 0.47 14 2.4644 11.84 +/- 2.11 2 0.0004 0.10 1 0.0064 0.04 6 2.7 0.06 2 0.1782 1.12 Min 116.90 13 0.0487 1.36 0 0.0120 0.07 39 49.6 0.38 9 2.1594 10.09 Max 124.48 20 0.0500 1.77 4 0.0394 0.23 62 60.6 0.59 17 2.7465 14.15 Cut 0.90 0.20 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 219 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle2.upl" read, 5960 upper limits, 17355 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13479 upper limits added, 188/925 at lower/upper bound, average 4.36 A. 6188 duplicate distance restraints deleted. 1869 distance restraints deleted. Distance restraint file "cycle3.upl" written, 5422 upper limits, 9177 assignments. Distance bounds: All : 5422 100.0% Intraresidue, |i-j|=0 : 1095 20.2% Sequential, |i-j|=1 : 1267 23.4% Short-range, |i-j|<=1 : 2362 43.6% Medium-range, 1<|i-j|<5: 1460 26.9% Long-range, |i-j|>=5 : 1600 29.5% Limit -2.99 A : 248 4.6% Limit 3.00-3.99 A : 1743 32.1% Limit 4.00-4.99 A : 1854 34.2% Limit 5.00-5.99 A : 919 16.9% Limit 6.00- A : 658 12.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Angle restraint file "cycle.aco" read, 2374 restraints for 466 angles. Structure annealed in 50 s, f = 212.395. Structure annealed in 50 s, f = 215.595. Structure annealed in 50 s, f = 220.829. Structure annealed in 50 s, f = 208.321. Structure annealed in 50 s, f = 339.292. Structure annealed in 50 s, f = 217.796. Structure annealed in 49 s, f = 211.364. Structure annealed in 49 s, f = 216.156. Structure annealed in 49 s, f = 207.661. Structure annealed in 50 s, f = 214.397. Structure annealed in 51 s, f = 227.141. Structure annealed in 51 s, f = 213.235. Structure annealed in 50 s, f = 214.391. Structure annealed in 49 s, f = 210.897. Structure annealed in 50 s, f = 205.782. Structure annealed in 49 s, f = 208.644. Structure annealed in 50 s, f = 225.752. Structure annealed in 50 s, f = 208.835. Structure annealed in 50 s, f = 209.732. Structure annealed in 50 s, f = 214.861. Structure annealed in 50 s, f = 217.786. Structure annealed in 50 s, f = 221.586. Structure annealed in 50 s, f = 334.499. Structure annealed in 50 s, f = 220.975. Structure annealed in 50 s, f = 225.655. Structure annealed in 50 s, f = 223.768. Structure annealed in 50 s, f = 211.697. Structure annealed in 50 s, f = 223.451. Structure annealed in 50 s, f = 221.333. Structure annealed in 50 s, f = 363.060. Structure annealed in 50 s, f = 225.386. Structure annealed in 50 s, f = 207.136. Structure annealed in 50 s, f = 214.723. Structure annealed in 50 s, f = 219.826. Structure annealed in 50 s, f = 212.004. Structure annealed in 50 s, f = 214.797. Structure annealed in 50 s, f = 216.590. Structure annealed in 50 s, f = 218.921. Structure annealed in 50 s, f = 229.488. Structure annealed in 50 s, f = 233.669. Structure annealed in 50 s, f = 225.111. Structure annealed in 49 s, f = 207.568. Structure annealed in 50 s, f = 228.242. Structure annealed in 50 s, f = 209.799. Structure annealed in 50 s, f = 220.735. Structure annealed in 50 s, f = 219.503. Structure annealed in 49 s, f = 214.775. Structure annealed in 49 s, f = 228.127. Structure annealed in 49 s, f = 217.145. Structure annealed in 47 s, f = 217.739. Structure annealed in 50 s, f = 213.691. Structure annealed in 49 s, f = 235.299. Structure annealed in 50 s, f = 234.131. Structure annealed in 49 s, f = 210.697. Structure annealed in 50 s, f = 223.610. Structure annealed in 50 s, f = 208.923. Structure annealed in 49 s, f = 203.651. Structure annealed in 50 s, f = 220.102. Structure annealed in 49 s, f = 212.137. Structure annealed in 50 s, f = 206.864. Structure annealed in 49 s, f = 239.462. Structure annealed in 50 s, f = 212.538. Structure annealed in 50 s, f = 348.770. Structure annealed in 49 s, f = 213.104. Structure annealed in 48 s, f = 233.851. Structure annealed in 49 s, f = 217.724. Structure annealed in 49 s, f = 209.201. Structure annealed in 49 s, f = 205.940. Structure annealed in 49 s, f = 221.006. Structure annealed in 47 s, f = 212.345. Structure annealed in 48 s, f = 241.290. Structure annealed in 47 s, f = 210.409. Structure annealed in 49 s, f = 208.070. Structure annealed in 50 s, f = 356.440. Structure annealed in 49 s, f = 211.792. Structure annealed in 49 s, f = 212.415. Structure annealed in 47 s, f = 212.967. Structure annealed in 49 s, f = 218.805. Structure annealed in 49 s, f = 218.509. Structure annealed in 47 s, f = 212.158. Structure annealed in 48 s, f = 264.186. Structure annealed in 49 s, f = 215.613. Structure annealed in 49 s, f = 215.938. Structure annealed in 49 s, f = 221.898. Structure annealed in 50 s, f = 212.662. Structure annealed in 48 s, f = 223.626. Structure annealed in 50 s, f = 226.947. Structure annealed in 49 s, f = 226.170. Structure annealed in 47 s, f = 217.105. Structure annealed in 47 s, f = 212.973. Structure annealed in 49 s, f = 264.606. Structure annealed in 49 s, f = 201.299. Structure annealed in 50 s, f = 220.785. 100 structures finished in 109 s (1 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 201.30 136 0.0904 1.59 0 0.0296 0.17 122 82.5 0.63 14 2.6241 14.46 2 203.65 144 0.0906 1.56 0 0.0381 0.19 110 86.5 0.59 17 2.7444 14.24 3 205.78 140 0.0907 1.57 0 0.0272 0.16 121 88.0 0.59 22 3.4053 19.86 4 205.94 153 0.0918 1.89 0 0.0246 0.19 108 82.6 0.67 10 2.2956 14.82 5 206.86 147 0.0914 1.58 0 0.0286 0.18 122 89.0 0.59 14 2.7715 16.65 6 207.14 144 0.0914 2.03 0 0.0211 0.15 115 87.2 0.68 18 3.2275 17.50 7 207.57 144 0.0913 1.57 0 0.0245 0.12 116 86.0 0.62 18 2.9479 16.55 8 207.66 141 0.0913 1.45 0 0.0305 0.19 129 88.6 0.71 13 2.7285 17.54 9 208.07 149 0.0912 1.58 0 0.0241 0.11 122 88.5 0.59 18 3.0682 19.32 10 208.32 144 0.0913 1.53 0 0.0257 0.13 130 88.2 0.59 16 2.9295 16.80 11 208.64 140 0.0922 2.07 2 0.0355 0.21 111 84.7 0.70 11 2.8858 17.10 12 208.83 151 0.0915 1.56 0 0.0309 0.19 132 90.4 0.60 15 2.7771 16.23 13 208.92 150 0.0911 1.57 2 0.0365 0.20 123 92.3 0.70 14 2.6572 12.74 14 209.20 145 0.0915 1.71 0 0.0269 0.17 125 87.8 0.66 17 2.7257 13.06 15 209.73 151 0.0922 1.54 0 0.0329 0.18 118 86.6 0.59 15 2.6989 14.51 16 209.80 150 0.0918 1.61 2 0.0382 0.24 126 88.2 0.58 16 2.7875 16.56 17 210.41 145 0.0925 2.01 0 0.0338 0.20 120 85.8 0.70 12 2.3471 12.88 18 210.70 148 0.0925 1.54 0 0.0281 0.13 114 86.6 0.60 15 2.7337 15.90 19 210.90 148 0.0923 1.63 4 0.0423 0.21 118 87.7 0.59 15 2.6625 13.07 20 211.08 147 0.0933 2.06 0 0.0261 0.16 108 81.0 0.64 12 2.5698 15.34 Ave 208.03 146 0.0916 1.68 1 0.0303 0.18 120 86.9 0.63 15 2.7794 15.76 +/- 2.41 4 0.0007 0.20 1 0.0055 0.03 7 2.6 0.04 3 0.2521 1.99 Min 201.30 136 0.0904 1.45 0 0.0211 0.11 108 81.0 0.58 10 2.2956 12.74 Max 211.08 153 0.0933 2.07 4 0.0423 0.24 132 92.3 0.71 22 3.4053 19.86 Cut 0.60 0.20 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 164 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle3.upl" read, 5422 upper limits, 9177 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13490 upper limits added, 175/941 at lower/upper bound, average 4.43 A. 6408 duplicate distance restraints deleted. 1823 distance restraints deleted. Distance restraint file "cycle4.upl" written, 5259 upper limits, 8612 assignments. Distance bounds: All : 5259 100.0% Intraresidue, |i-j|=0 : 1059 20.1% Sequential, |i-j|=1 : 1219 23.2% Short-range, |i-j|<=1 : 2278 43.3% Medium-range, 1<|i-j|<5: 1403 26.7% Long-range, |i-j|>=5 : 1578 30.0% Limit -2.99 A : 191 3.6% Limit 3.00-3.99 A : 1396 26.5% Limit 4.00-4.99 A : 1839 35.0% Limit 5.00-5.99 A : 1105 21.0% Limit 6.00- A : 728 13.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Structure annealed in 45 s, f = 29.9562. Structure annealed in 45 s, f = 24.9908. Structure annealed in 45 s, f = 24.3000. Structure annealed in 45 s, f = 28.9802. Structure annealed in 45 s, f = 26.1090. Structure annealed in 46 s, f = 23.3476. Structure annealed in 45 s, f = 26.9165. Structure annealed in 45 s, f = 29.7105. Structure annealed in 45 s, f = 27.2244. Structure annealed in 45 s, f = 29.3631. Structure annealed in 46 s, f = 28.8201. Structure annealed in 46 s, f = 23.0576. Structure annealed in 45 s, f = 28.8674. Structure annealed in 45 s, f = 26.3704. Structure annealed in 46 s, f = 32.3119. Structure annealed in 46 s, f = 32.6265. Structure annealed in 45 s, f = 28.3848. Structure annealed in 46 s, f = 26.5643. Structure annealed in 45 s, f = 27.2803. Structure annealed in 46 s, f = 22.7498. Structure annealed in 45 s, f = 34.3591. Structure annealed in 46 s, f = 25.3649. Structure annealed in 45 s, f = 25.2493. Structure annealed in 45 s, f = 22.4378. Structure annealed in 46 s, f = 28.9195. Structure annealed in 45 s, f = 25.7282. Structure annealed in 45 s, f = 31.9189. Structure annealed in 45 s, f = 26.0524. Structure annealed in 45 s, f = 25.6148. Structure annealed in 45 s, f = 29.6554. Structure annealed in 45 s, f = 24.4644. Structure annealed in 46 s, f = 30.0927. Structure annealed in 46 s, f = 124.810. Structure annealed in 45 s, f = 23.0358. Structure annealed in 45 s, f = 24.3508. Structure annealed in 46 s, f = 20.5437. Structure annealed in 45 s, f = 24.2763. Structure annealed in 45 s, f = 31.9952. Structure annealed in 45 s, f = 22.7726. Structure annealed in 45 s, f = 48.8750. Structure annealed in 45 s, f = 29.9697. Structure annealed in 45 s, f = 24.7526. Structure annealed in 45 s, f = 19.4687. Structure annealed in 46 s, f = 21.6937. Structure annealed in 45 s, f = 21.6378. Structure annealed in 45 s, f = 23.6104. Structure annealed in 45 s, f = 26.9942. Structure annealed in 45 s, f = 25.9837. Structure annealed in 45 s, f = 23.8983. Structure annealed in 45 s, f = 26.0165. Structure annealed in 46 s, f = 22.7929. Structure annealed in 46 s, f = 23.8895. Structure annealed in 45 s, f = 21.8721. Structure annealed in 45 s, f = 32.4926. Structure annealed in 45 s, f = 27.1483. Structure annealed in 45 s, f = 26.4547. Structure annealed in 45 s, f = 21.6371. Structure annealed in 45 s, f = 22.9983. Structure annealed in 44 s, f = 27.0573. Structure annealed in 46 s, f = 31.2571. Structure annealed in 45 s, f = 22.1962. Structure annealed in 45 s, f = 19.2376. Structure annealed in 45 s, f = 32.0715. Structure annealed in 45 s, f = 27.7881. Structure annealed in 45 s, f = 21.4911. Structure annealed in 45 s, f = 21.4270. Structure annealed in 45 s, f = 24.2534. Structure annealed in 45 s, f = 24.7490. Structure annealed in 45 s, f = 26.8892. Structure annealed in 45 s, f = 27.0708. Structure annealed in 46 s, f = 22.4230. Structure annealed in 45 s, f = 19.7515. Structure annealed in 45 s, f = 26.2099. Structure annealed in 45 s, f = 27.8957. Structure annealed in 45 s, f = 29.0026. Structure annealed in 46 s, f = 21.7835. Structure annealed in 45 s, f = 22.5072. Structure annealed in 44 s, f = 26.2664. Structure annealed in 46 s, f = 24.4318. Structure annealed in 44 s, f = 25.6422. Structure annealed in 45 s, f = 19.3070. Structure annealed in 45 s, f = 24.0781. Structure annealed in 44 s, f = 27.1062. Structure annealed in 45 s, f = 25.9225. Structure annealed in 45 s, f = 29.8875. Structure annealed in 45 s, f = 21.8981. Structure annealed in 44 s, f = 26.4781. Structure annealed in 45 s, f = 21.3970. Structure annealed in 44 s, f = 27.8050. Structure annealed in 44 s, f = 30.5527. Structure annealed in 44 s, f = 27.0106. Structure annealed in 45 s, f = 29.7896. Structure annealed in 45 s, f = 20.2808. Structure annealed in 45 s, f = 24.5715. Structure annealed in 45 s, f = 20.5114. Structure annealed in 44 s, f = 32.0117. Structure annealed in 45 s, f = 23.1138. 100 structures finished in 99 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 18.90 24 0.0208 1.22 0 0.0037 0.02 31 33.6 0.50 9 1.9011 13.44 2 19.24 20 0.0216 1.22 0 0.0054 0.03 22 34.0 0.53 7 1.6506 10.14 3 19.31 17 0.0220 1.23 0 0.0123 0.10 31 33.3 0.52 3 1.2713 6.13 4 19.47 15 0.0208 1.23 0 0.0083 0.04 36 34.1 0.51 4 1.6708 8.91 5 19.75 20 0.0218 1.23 0 0.0107 0.06 25 34.4 0.53 5 1.7024 10.52 6 20.28 21 0.0219 1.24 0 0.0070 0.04 29 35.7 0.49 9 1.8513 9.13 7 20.51 20 0.0216 1.21 0 0.0054 0.03 33 37.2 0.53 10 1.8556 10.19 8 20.54 18 0.0221 1.22 0 0.0098 0.06 30 35.8 0.53 2 1.5690 9.51 9 21.40 22 0.0226 1.23 0 0.0059 0.03 37 36.9 0.53 4 1.5742 9.36 10 21.43 21 0.0223 1.21 0 0.0059 0.03 36 36.5 0.50 3 1.4895 10.05 11 21.49 21 0.0243 1.61 0 0.0056 0.04 28 33.8 0.53 6 1.7564 9.26 12 21.64 22 0.0225 1.21 0 0.0091 0.04 36 36.2 0.52 7 1.7020 8.40 13 21.64 19 0.0234 1.42 0 0.0070 0.03 28 35.8 0.50 5 1.6278 9.85 14 21.69 20 0.0228 1.21 0 0.0116 0.07 41 36.2 0.52 3 1.4478 8.31 15 21.78 23 0.0230 1.22 0 0.0121 0.06 36 37.2 0.50 3 1.4682 7.02 16 21.87 18 0.0227 1.20 0 0.0102 0.05 35 37.1 0.54 3 1.6467 10.43 17 21.90 29 0.0241 1.24 0 0.0094 0.08 34 35.8 0.52 2 1.2529 7.20 18 22.20 20 0.0225 1.21 0 0.0050 0.03 36 38.5 0.52 7 1.7847 10.65 19 22.42 29 0.0247 1.48 0 0.0123 0.10 33 35.5 0.52 4 1.3269 7.17 20 22.44 28 0.0247 1.23 0 0.0075 0.05 31 35.6 0.49 3 1.4315 8.06 Ave 20.99 21 0.0226 1.26 0 0.0082 0.05 32 35.7 0.52 5 1.5990 9.19 +/- 1.11 4 0.0011 0.11 0 0.0027 0.02 4 1.4 0.01 2 0.1864 1.61 Min 18.90 15 0.0208 1.20 0 0.0037 0.02 22 33.3 0.49 2 1.2529 6.13 Max 22.44 29 0.0247 1.61 0 0.0123 0.10 41 38.5 0.54 10 1.9011 13.44 Cut 0.30 0.20 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 154 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle4.upl" read, 5259 upper limits, 8612 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13432 upper limits added, 175/944 at lower/upper bound, average 4.44 A. 6691 duplicate distance restraints deleted. 1721 distance restraints deleted. Distance restraint file "cycle5.upl" written, 5020 upper limits, 7598 assignments. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 1058 21.1% Sequential, |i-j|=1 : 1168 23.3% Short-range, |i-j|<=1 : 2226 44.3% Medium-range, 1<|i-j|<5: 1324 26.4% Long-range, |i-j|>=5 : 1470 29.3% Limit -2.99 A : 180 3.6% Limit 3.00-3.99 A : 1353 27.0% Limit 4.00-4.99 A : 1733 34.5% Limit 5.00-5.99 A : 1047 20.9% Limit 6.00- A : 707 14.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 43 s, f = 10.2241. Structure annealed in 42 s, f = 9.37132. Structure annealed in 42 s, f = 14.0740. Structure annealed in 43 s, f = 6.41388. Structure annealed in 43 s, f = 11.0259. Structure annealed in 42 s, f = 11.4908. Structure annealed in 42 s, f = 10.5632. Structure annealed in 42 s, f = 13.4290. Structure annealed in 43 s, f = 18.2570. Structure annealed in 43 s, f = 7.28939. Structure annealed in 42 s, f = 9.19137. Structure annealed in 43 s, f = 15.0241. Structure annealed in 43 s, f = 9.37252. Structure annealed in 43 s, f = 13.0868. Structure annealed in 42 s, f = 12.1421. Structure annealed in 43 s, f = 10.3950. Structure annealed in 42 s, f = 10.7227. Structure annealed in 42 s, f = 12.0439. Structure annealed in 42 s, f = 13.8058. Structure annealed in 43 s, f = 11.7484. Structure annealed in 42 s, f = 6.78101. Structure annealed in 42 s, f = 8.06747. Structure annealed in 42 s, f = 17.0652. Structure annealed in 43 s, f = 10.3817. Structure annealed in 42 s, f = 7.98660. Structure annealed in 42 s, f = 10.0836. Structure annealed in 43 s, f = 11.6371. Structure annealed in 42 s, f = 8.28220. Structure annealed in 43 s, f = 12.1246. Structure annealed in 43 s, f = 9.25512. Structure annealed in 43 s, f = 11.4092. Structure annealed in 42 s, f = 13.8609. Structure annealed in 43 s, f = 7.38996. Structure annealed in 43 s, f = 12.6749. Structure annealed in 42 s, f = 9.06629. Structure annealed in 42 s, f = 11.9762. Structure annealed in 43 s, f = 10.3696. Structure annealed in 42 s, f = 11.7457. Structure annealed in 43 s, f = 12.0597. Structure annealed in 42 s, f = 12.0357. Structure annealed in 43 s, f = 15.1532. Structure annealed in 43 s, f = 11.0026. Structure annealed in 43 s, f = 11.8760. Structure annealed in 42 s, f = 15.4767. Structure annealed in 43 s, f = 9.48576. Structure annealed in 42 s, f = 14.6047. Structure annealed in 42 s, f = 10.2152. Structure annealed in 43 s, f = 13.6400. Structure annealed in 42 s, f = 7.02752. Structure annealed in 43 s, f = 9.85569. Structure annealed in 43 s, f = 8.07634. Structure annealed in 43 s, f = 8.38853. Structure annealed in 42 s, f = 14.2162. Structure annealed in 43 s, f = 14.4237. Structure annealed in 42 s, f = 11.3571. Structure annealed in 43 s, f = 11.2660. Structure annealed in 43 s, f = 10.2250. Structure annealed in 42 s, f = 10.0730. Structure annealed in 43 s, f = 10.4332. Structure annealed in 43 s, f = 15.9221. Structure annealed in 43 s, f = 13.0167. Structure annealed in 42 s, f = 7.77877. Structure annealed in 43 s, f = 12.1227. Structure annealed in 42 s, f = 9.77015. Structure annealed in 43 s, f = 17.4091. Structure annealed in 42 s, f = 9.91339. Structure annealed in 42 s, f = 10.7606. Structure annealed in 43 s, f = 11.7953. Structure annealed in 43 s, f = 14.0949. Structure annealed in 43 s, f = 13.0537. Structure annealed in 42 s, f = 10.7780. Structure annealed in 43 s, f = 11.5067. Structure annealed in 43 s, f = 11.8588. Structure annealed in 42 s, f = 13.7754. Structure annealed in 43 s, f = 18.7711. Structure annealed in 42 s, f = 6.49459. Structure annealed in 43 s, f = 11.2386. Structure annealed in 42 s, f = 10.7601. Structure annealed in 42 s, f = 11.8319. Structure annealed in 42 s, f = 5.72539. Structure annealed in 42 s, f = 8.11847. Structure annealed in 42 s, f = 9.77420. Structure annealed in 43 s, f = 18.3534. Structure annealed in 42 s, f = 8.43062. Structure annealed in 42 s, f = 11.4994. Structure annealed in 43 s, f = 17.6222. Structure annealed in 41 s, f = 12.4018. Structure annealed in 42 s, f = 11.1487. Structure annealed in 42 s, f = 7.81267. Structure annealed in 42 s, f = 20.1391. Structure annealed in 42 s, f = 8.02062. Structure annealed in 42 s, f = 14.7194. Structure annealed in 42 s, f = 15.2031. Structure annealed in 42 s, f = 7.88143. Structure annealed in 42 s, f = 9.26238. Structure annealed in 42 s, f = 11.2313. 100 structures finished in 92 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 5.73 43 0.0092 0.28 0 0.0048 0.03 12 19.0 0.35 0 0.8784 3.73 2 6.41 35 0.0091 0.36 0 0.0050 0.03 17 20.6 0.36 0 0.8843 3.66 3 6.49 39 0.0101 0.47 0 0.0060 0.03 15 20.0 0.37 0 0.7796 4.35 4 6.78 36 0.0092 0.34 0 0.0040 0.02 16 21.3 0.34 0 1.0006 4.19 5 7.03 52 0.0116 0.41 0 0.0060 0.04 13 19.9 0.33 0 0.8360 4.49 6 7.27 42 0.0106 0.52 0 0.0049 0.04 14 21.6 0.35 1 1.1764 6.97 7 7.29 43 0.0102 0.36 0 0.0051 0.03 19 21.6 0.33 4 1.3453 7.58 8 7.39 41 0.0100 0.40 0 0.0047 0.02 18 22.5 0.42 0 0.9047 4.49 9 7.78 53 0.0111 0.41 0 0.0044 0.02 15 23.5 0.37 2 1.2760 6.85 10 7.81 49 0.0125 0.73 0 0.0065 0.04 16 22.0 0.31 1 1.1808 6.66 11 7.88 55 0.0121 0.37 0 0.0046 0.03 16 22.1 0.39 0 0.8903 3.59 12 7.99 59 0.0120 0.40 0 0.0094 0.05 16 23.1 0.37 3 1.2144 7.09 13 8.02 56 0.0127 0.54 0 0.0073 0.04 15 23.0 0.38 1 1.0243 5.34 14 8.07 50 0.0128 0.72 0 0.0088 0.04 14 22.7 0.34 1 1.1192 7.46 15 8.08 60 0.0128 0.53 0 0.0075 0.05 13 21.8 0.43 3 1.1919 6.97 16 8.12 54 0.0116 0.47 0 0.0041 0.02 18 22.9 0.34 2 1.2628 6.62 17 8.28 53 0.0119 0.57 0 0.0098 0.06 18 23.5 0.40 1 0.9531 5.18 18 8.39 59 0.0123 0.56 0 0.0113 0.05 14 23.5 0.38 4 1.3009 7.34 19 8.43 51 0.0117 0.45 0 0.0041 0.03 15 23.0 0.45 5 1.3188 6.80 20 9.07 58 0.0144 0.77 0 0.0060 0.03 12 23.9 0.35 0 0.9600 4.16 Ave 7.62 49 0.0114 0.48 0 0.0062 0.04 15 22.1 0.37 1 1.0749 5.68 +/- 0.79 8 0.0014 0.13 0 0.0021 0.01 2 1.3 0.03 2 0.1781 1.43 Min 5.73 35 0.0091 0.28 0 0.0040 0.02 12 19.0 0.31 0 0.7796 3.59 Max 9.07 60 0.0144 0.77 0 0.0113 0.06 19 23.9 0.45 5 1.3453 7.58 Cut 0.10 0.20 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 149 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle5.upl" read, 5020 upper limits, 7598 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13402 upper limits added, 178/943 at lower/upper bound, average 4.44 A. 6862 duplicate distance restraints deleted. 1649 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4891 upper limits, 7019 assignments. Distance bounds: All : 4891 100.0% Intraresidue, |i-j|=0 : 1065 21.8% Sequential, |i-j|=1 : 1143 23.4% Short-range, |i-j|<=1 : 2208 45.1% Medium-range, 1<|i-j|<5: 1271 26.0% Long-range, |i-j|>=5 : 1412 28.9% Limit -2.99 A : 180 3.7% Limit 3.00-3.99 A : 1335 27.3% Limit 4.00-4.99 A : 1638 33.5% Limit 5.00-5.99 A : 1037 21.2% Limit 6.00- A : 701 14.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 40 s, f = 14.2460. Structure annealed in 41 s, f = 8.02909. Structure annealed in 41 s, f = 20.1322. Structure annealed in 41 s, f = 14.1754. Structure annealed in 42 s, f = 6.07984. Structure annealed in 42 s, f = 11.6060. Structure annealed in 41 s, f = 14.3591. Structure annealed in 41 s, f = 16.2514. Structure annealed in 41 s, f = 14.3390. Structure annealed in 41 s, f = 8.36796. Structure annealed in 41 s, f = 7.17653. Structure annealed in 41 s, f = 4.00156. Structure annealed in 41 s, f = 6.69919. Structure annealed in 41 s, f = 8.72748. Structure annealed in 41 s, f = 9.32021. Structure annealed in 41 s, f = 4.86735. Structure annealed in 41 s, f = 9.61210. Structure annealed in 41 s, f = 8.99284. Structure annealed in 41 s, f = 10.3309. Structure annealed in 41 s, f = 7.52317. Structure annealed in 41 s, f = 15.2043. Structure annealed in 41 s, f = 20.9660. Structure annealed in 41 s, f = 15.5370. Structure annealed in 42 s, f = 13.7912. Structure annealed in 41 s, f = 8.01067. Structure annealed in 41 s, f = 9.57437. Structure annealed in 41 s, f = 5.36338. Structure annealed in 41 s, f = 5.89864. Structure annealed in 41 s, f = 23.8057. Structure annealed in 41 s, f = 9.29384. Structure annealed in 41 s, f = 5.79514. Structure annealed in 41 s, f = 10.8129. Structure annealed in 40 s, f = 7.94064. Structure annealed in 41 s, f = 8.54720. Structure annealed in 41 s, f = 6.61272. Structure annealed in 41 s, f = 16.4403. Structure annealed in 41 s, f = 14.5586. Structure annealed in 41 s, f = 8.95137. Structure annealed in 41 s, f = 7.93149. Structure annealed in 41 s, f = 22.3574. Structure annealed in 41 s, f = 5.46965. Structure annealed in 41 s, f = 10.4212. Structure annealed in 41 s, f = 7.53802. Structure annealed in 41 s, f = 11.8107. Structure annealed in 41 s, f = 26.0749. Structure annealed in 41 s, f = 8.70050. Structure annealed in 41 s, f = 17.3543. Structure annealed in 41 s, f = 12.3913. Structure annealed in 41 s, f = 8.64027. Structure annealed in 41 s, f = 12.4175. Structure annealed in 41 s, f = 13.2236. Structure annealed in 41 s, f = 17.5217. Structure annealed in 41 s, f = 8.71941. Structure annealed in 41 s, f = 278.242. Structure annealed in 41 s, f = 16.5601. Structure annealed in 41 s, f = 5.89697. Structure annealed in 41 s, f = 17.0613. Structure annealed in 41 s, f = 8.36915. Structure annealed in 41 s, f = 7.42703. Structure annealed in 41 s, f = 8.32142. Structure annealed in 41 s, f = 6.40743. Structure annealed in 40 s, f = 14.4730. Structure annealed in 41 s, f = 14.6181. Structure annealed in 41 s, f = 10.6326. Structure annealed in 41 s, f = 4.24463. Structure annealed in 41 s, f = 9.04610. Structure annealed in 42 s, f = 11.2441. Structure annealed in 41 s, f = 5.58548. Structure annealed in 41 s, f = 9.16930. Structure annealed in 41 s, f = 6.91639. Structure annealed in 40 s, f = 5.30070. Structure annealed in 41 s, f = 3.97456. Structure annealed in 41 s, f = 4.87787. Structure annealed in 41 s, f = 7.79211. Structure annealed in 41 s, f = 10.7113. Structure annealed in 41 s, f = 23.4557. Structure annealed in 41 s, f = 19.0636. Structure annealed in 41 s, f = 13.9586. Structure annealed in 41 s, f = 10.4131. Structure annealed in 40 s, f = 7.41815. Structure annealed in 41 s, f = 5.39184. Structure annealed in 41 s, f = 8.12888. Structure annealed in 41 s, f = 14.4381. Structure annealed in 41 s, f = 8.61615. Structure annealed in 41 s, f = 10.3916. Structure annealed in 41 s, f = 5.51721. Structure annealed in 42 s, f = 15.0704. Structure annealed in 40 s, f = 7.28086. Structure annealed in 40 s, f = 5.85676. Structure annealed in 41 s, f = 11.0002. Structure annealed in 41 s, f = 5.02022. Structure annealed in 41 s, f = 12.6545. Structure annealed in 41 s, f = 6.15995. Structure annealed in 39 s, f = 6.87657. Structure annealed in 40 s, f = 7.67042. Structure annealed in 40 s, f = 8.90034. Structure annealed in 40 s, f = 11.7613. 100 structures finished in 91 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 3.97 18 0.0076 0.39 0 0.0005 0.00 10 14.4 0.28 1 0.7124 5.73 2 4.00 14 0.0068 0.26 0 0.0030 0.02 8 15.2 0.29 1 1.0219 7.18 3 4.24 16 0.0070 0.35 0 0.0020 0.01 9 16.4 0.28 1 1.0097 6.53 4 4.87 21 0.0097 0.54 0 0.0032 0.02 9 16.7 0.28 2 1.0312 7.00 5 4.88 20 0.0093 0.41 0 0.0036 0.02 10 15.8 0.36 1 0.9314 6.83 6 5.02 22 0.0093 0.48 0 0.0034 0.02 12 17.1 0.32 0 0.7594 4.15 7 5.30 25 0.0106 0.54 0 0.0022 0.02 11 15.7 0.32 1 0.9900 6.74 8 5.36 19 0.0098 0.54 0 0.0047 0.04 12 17.5 0.31 2 1.0408 6.79 9 5.39 26 0.0095 0.45 0 0.0049 0.03 13 17.0 0.33 3 0.9699 6.05 10 5.47 28 0.0104 0.53 0 0.0023 0.02 12 16.9 0.31 1 1.0172 5.92 11 5.52 24 0.0094 0.45 0 0.0040 0.02 13 17.7 0.34 2 1.0808 6.21 12 5.59 24 0.0104 0.54 0 0.0021 0.01 14 16.9 0.36 0 0.7769 4.82 13 5.80 22 0.0102 0.54 0 0.0032 0.03 13 18.2 0.29 1 1.0986 6.24 14 5.86 32 0.0096 0.42 0 0.0023 0.02 13 17.4 0.38 2 1.1010 6.44 15 5.90 24 0.0106 0.53 0 0.0018 0.01 14 17.6 0.32 2 1.0631 6.70 16 5.90 31 0.0105 0.44 0 0.0025 0.01 13 18.7 0.38 2 0.9240 6.02 17 6.08 37 0.0118 0.39 0 0.0025 0.01 9 18.8 0.29 1 0.8101 5.22 18 6.16 31 0.0106 0.37 0 0.0044 0.03 13 18.5 0.34 2 1.0671 5.85 19 6.41 28 0.0103 0.48 0 0.0030 0.02 12 19.8 0.28 5 1.3524 8.19 20 6.61 36 0.0129 0.58 0 0.0012 0.01 11 17.8 0.33 1 1.0724 6.12 Ave 5.42 25 0.0098 0.46 0 0.0028 0.02 12 17.2 0.32 2 0.9915 6.24 +/- 0.72 6 0.0014 0.08 0 0.0011 0.01 2 1.3 0.03 1 0.1422 0.85 Min 3.97 14 0.0068 0.26 0 0.0005 0.00 8 14.4 0.28 0 0.7124 4.15 Max 6.61 37 0.0129 0.58 0 0.0049 0.04 14 19.8 0.38 5 1.3524 8.19 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 146 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle6.upl" read, 4891 upper limits, 7019 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7482 of 15808 peaks, 11422 of 23792 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7482 peaks, 11152 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7482 peaks, 4794 assignments. 2339 of 15808 peaks, 2890 of 23792 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 2781 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15808 peaks, 9480 of 23792 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 9190 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 13364 upper limits added, 179/942 at lower/upper bound, average 4.44 A. 6883 duplicate distance restraints deleted. 2104 ambiguous distance restraints replaced by 3225 unambiguous ones. 3069 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4533 upper limits, 4533 assignments. Distance bounds: All : 4533 100.0% Intraresidue, |i-j|=0 : 934 20.6% Sequential, |i-j|=1 : 1086 24.0% Short-range, |i-j|<=1 : 2020 44.6% Medium-range, 1<|i-j|<5: 1218 26.9% Long-range, |i-j|>=5 : 1295 28.6% Limit -2.99 A : 148 3.3% Limit 3.00-3.99 A : 1138 25.1% Limit 4.00-4.99 A : 1419 31.3% Limit 5.00-5.99 A : 1023 22.6% Limit 6.00- A : 805 17.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Structure annealed in 35 s, f = 7.54688. Structure annealed in 35 s, f = 8.23209. Structure annealed in 36 s, f = 7.71970. Structure annealed in 35 s, f = 10.6206. Structure annealed in 35 s, f = 6.96373. Structure annealed in 36 s, f = 11.3656. Structure annealed in 35 s, f = 4.35519. Structure annealed in 35 s, f = 5.20652. Structure annealed in 35 s, f = 5.19131. Structure annealed in 36 s, f = 7.09909. Structure annealed in 36 s, f = 8.72273. Structure annealed in 35 s, f = 7.32219. Structure annealed in 35 s, f = 10.9470. Structure annealed in 35 s, f = 3.94452. Structure annealed in 36 s, f = 16.8955. Structure annealed in 35 s, f = 8.69093. Structure annealed in 36 s, f = 13.3510. Structure annealed in 35 s, f = 5.69845. Structure annealed in 35 s, f = 7.78146. Structure annealed in 35 s, f = 8.06871. Structure annealed in 35 s, f = 6.10977. Structure annealed in 35 s, f = 3.72494. Structure annealed in 35 s, f = 7.33045. Structure annealed in 35 s, f = 3.80740. Structure annealed in 35 s, f = 4.72231. Structure annealed in 35 s, f = 12.0477. Structure annealed in 35 s, f = 12.2636. Structure annealed in 35 s, f = 8.06579. Structure annealed in 35 s, f = 6.44433. Structure annealed in 36 s, f = 11.0689. Structure annealed in 35 s, f = 8.30038. Structure annealed in 35 s, f = 3.76871. Structure annealed in 35 s, f = 8.04096. Structure annealed in 35 s, f = 4.72593. Structure annealed in 35 s, f = 6.48500. Structure annealed in 35 s, f = 3.79418. Structure annealed in 35 s, f = 5.95993. Structure annealed in 35 s, f = 6.85950. Structure annealed in 35 s, f = 6.71426. Structure annealed in 34 s, f = 4.18779. Structure annealed in 35 s, f = 8.13471. Structure annealed in 35 s, f = 6.81631. Structure annealed in 35 s, f = 8.75016. Structure annealed in 35 s, f = 7.19889. Structure annealed in 35 s, f = 10.6551. Structure annealed in 35 s, f = 9.32013. Structure annealed in 35 s, f = 7.81835. Structure annealed in 36 s, f = 7.22273. Structure annealed in 35 s, f = 3.85385. Structure annealed in 35 s, f = 11.7989. Structure annealed in 35 s, f = 5.73815. Structure annealed in 35 s, f = 8.97201. Structure annealed in 35 s, f = 11.3076. Structure annealed in 35 s, f = 11.3317. Structure annealed in 35 s, f = 3.46036. Structure annealed in 35 s, f = 9.57960. Structure annealed in 35 s, f = 20.2453. Structure annealed in 35 s, f = 5.67071. Structure annealed in 35 s, f = 9.31904. Structure annealed in 35 s, f = 12.9818. Structure annealed in 35 s, f = 8.65934. Structure annealed in 35 s, f = 4.84430. Structure annealed in 35 s, f = 10.9666. Structure annealed in 35 s, f = 5.23983. Structure annealed in 35 s, f = 9.16840. Structure annealed in 35 s, f = 7.88560. Structure annealed in 35 s, f = 7.54420. Structure annealed in 35 s, f = 9.31233. Structure annealed in 35 s, f = 13.8559. Structure annealed in 35 s, f = 7.69642. Structure annealed in 35 s, f = 9.31834. Structure annealed in 35 s, f = 3.91545. Structure annealed in 35 s, f = 7.93589. Structure annealed in 36 s, f = 7.67366. Structure annealed in 35 s, f = 7.58726. Structure annealed in 35 s, f = 37.3405. Structure annealed in 35 s, f = 4.65796. Structure annealed in 35 s, f = 3.73886. Structure annealed in 35 s, f = 4.68412. Structure annealed in 35 s, f = 9.41541. Structure annealed in 35 s, f = 12.4633. Structure annealed in 35 s, f = 3.67960. Structure annealed in 35 s, f = 9.25945. Structure annealed in 35 s, f = 6.72415. Structure annealed in 35 s, f = 7.81080. Structure annealed in 35 s, f = 5.73377. Structure annealed in 35 s, f = 3.83968. Structure annealed in 35 s, f = 6.67303. Structure annealed in 35 s, f = 3.80866. Structure annealed in 35 s, f = 12.7789. 100 structures finished in 81 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 3.46 12 0.0077 0.34 0 0.0024 0.02 10 13.3 0.28 0 0.6355 3.71 2 3.68 13 0.0096 0.50 0 0.0022 0.01 10 13.6 0.30 0 0.5770 4.37 3 3.72 14 0.0081 0.33 0 0.0011 0.01 6 13.7 0.28 2 1.1030 6.45 4 3.74 13 0.0095 0.39 0 0.0046 0.04 4 13.7 0.27 2 0.9775 6.47 5 3.77 10 0.0114 0.64 0 0.0017 0.02 7 12.3 0.28 0 0.6798 4.10 6 3.79 12 0.0093 0.37 0 0.0002 0.00 7 12.6 0.28 3 1.0567 6.89 7 3.81 15 0.0108 0.43 0 0.0019 0.01 5 12.6 0.28 2 0.9702 6.75 8 3.81 20 0.0098 0.37 0 0.0096 0.08 5 13.4 0.28 2 0.9121 6.18 9 3.84 21 0.0110 0.38 0 0.0037 0.03 5 13.0 0.28 2 0.9085 6.72 10 3.85 20 0.0105 0.50 0 0.0015 0.01 7 14.0 0.28 0 0.6104 4.02 11 3.92 18 0.0095 0.43 0 0.0019 0.01 5 13.9 0.28 3 1.0245 6.78 12 3.94 15 0.0095 0.36 0 0.0059 0.05 7 15.0 0.29 3 0.9588 6.41 13 4.19 19 0.0107 0.55 0 0.0000 0.00 8 14.1 0.28 0 0.6822 4.14 14 4.30 17 0.0123 0.50 0 0.0053 0.04 8 13.7 0.28 0 0.5520 3.85 15 4.36 21 0.0113 0.42 0 0.0013 0.01 8 14.8 0.28 1 0.9934 5.67 16 4.66 18 0.0117 0.50 0 0.0019 0.02 8 14.2 0.44 0 0.6287 3.67 17 4.68 15 0.0104 0.47 0 0.0006 0.01 10 16.4 0.28 4 1.1454 6.33 18 4.72 14 0.0115 0.57 0 0.0048 0.04 8 15.4 0.29 1 0.8644 5.91 19 4.73 27 0.0118 0.45 0 0.0130 0.09 8 14.5 0.28 2 1.0222 6.64 20 4.84 30 0.0124 0.43 0 0.0028 0.02 9 16.1 0.27 0 0.7596 4.90 Ave 4.09 17 0.0104 0.45 0 0.0033 0.03 7 14.0 0.29 1 0.8531 5.50 +/- 0.42 5 0.0013 0.08 0 0.0031 0.02 2 1.1 0.03 1 0.1878 1.20 Min 3.46 10 0.0077 0.33 0 0.0000 0.00 4 12.3 0.27 0 0.5520 3.67 Max 4.84 30 0.0124 0.64 0 0.0130 0.09 10 16.4 0.44 4 1.1454 6.89 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 137 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4533 upper limits, 4533 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 12 PRO HG2 HG3 0.3545 20 -------------------- as input 25 GLN HB2 HB3 1.2367 20 -------------------- as input 25 GLN HG2 HG3 1.6586 20 -------------------- as input 25 GLN HE21 HE22 0.9892 20 ******************** swapped 26 LEU HB2 HB3 0.3138 20 -------------------- as input 28 GLU HG2 HG3 0.8304 20 -------------------- as input 29 LEU HB2 HB3 1.9996 20 -------------------- as input 30 ASP HB2 HB3 0.9917 20 ******************** swapped 32 ASP HB2 HB3 0.6725 20 ******************** swapped 33 PRO HB2 HB3 2.8142 20 ******************** swapped 33 PRO HG2 HG3 0.8165 20 -------------------- as input 33 PRO HD2 HD3 2.0478 20 -------------------- as input 34 LYS HB2 HB3 0.9563 20 -------------------- as input 34 LYS HG2 HG3 0.8659 20 -------------------- as input 34 LYS HD2 HD3 0.8957 20 ******************** swapped 36 LYS HB2 HB3 1.9117 20 ******************** swapped 37 GLU HB2 HB3 1.7312 20 -------------------- as input 40 ASP HB2 HB3 1.4163 20 -------------------- as input 43 PHE HB2 HB3 0.6780 20 -------------------- as input 46 MET HB2 HB3 0.3369 20 ******************** swapped 46 MET HG2 HG3 0.4914 20 ******************** swapped 47 GLN HB2 HB3 1.9489 20 -------------------- as input 48 LYS HB2 HB3 1.5118 20 ******************** swapped 48 LYS HG2 HG3 0.2272 20 ******************** swapped 48 LYS HD2 HD3 0.2061 20 ******************** swapped 52 PRO HB2 HB3 0.2421 20 ******************** swapped 57 PRO HB2 HB3 0.6534 20 -------------------- as input 57 PRO HG2 HG3 2.5746 20 ******************** swapped 57 PRO HD2 HD3 1.1377 20 -------------------- as input 59 MET HB2 HB3 1.2689 20 ******************** swapped 62 GLN HB2 HB3 0.5380 20 ******************** swapped 62 GLN HG2 HG3 2.2940 20 ******************** swapped 62 GLN HE21 HE22 0.6311 20 ******************** swapped 64 LEU HB2 HB3 1.7746 20 -------------------- as input 66 LEU HB2 HB3 0.3992 20 -------------------- as input 66 LEU QD1 QD2 33.9751 20 ******************** swapped 67 PHE HB2 HB3 1.2674 20 -------------------- as input 68 MET HB2 HB3 2.3212 20 ******************** swapped 68 MET HG2 HG3 2.8059 20 -------------------- as input 69 LEU HB2 HB3 1.2692 20 -------------------- as input 72 LEU HB2 HB3 2.3800 20 ******************** swapped 75 GLU HB2 HB3 2.3913 20 ******************** swapped 75 GLU HG2 HG3 1.9073 20 ******************** swapped 76 LYS HB2 HB3 0.9941 20 ******************** swapped 76 LYS HG2 HG3 5.3865 20 -------------------- as input 76 LYS HD2 HD3 0.6892 20 ******************** swapped 77 GLY HA2 HA3 2.3785 20 -------------------- as input 78 GLY HA2 HA3 1.2642 20 -------------------- as input 79 LEU HB2 HB3 3.4272 20 -------------------- as input 81 GLU HB2 HB3 0.8430 20 -------------------- as input 83 ILE HG12 HG13 2.6594 20 -------------------- as input 84 ASN HB2 HB3 0.5471 20 -------------------- as input 84 ASN HD21 HD22 2.9105 20 ******************** swapped 86 LYS HB2 HB3 0.5953 20 -------------------- as input 86 LYS HG2 HG3 1.2252 20 ******************** swapped 86 LYS HD2 HD3 1.3606 20 ******************** swapped 87 LEU HB2 HB3 2.6017 20 ******************** swapped 88 TRP HB2 HB3 0.5827 20 ******************** swapped 90 GLU HB2 HB3 1.4694 20 -------------------- as input 90 GLU HG2 HG3 2.4589 20 -------------------- as input 91 ILE HG12 HG13 2.7993 20 -------------------- as input 93 LYS HB2 HB3 1.3447 20 ******************** swapped 93 LYS HG2 HG3 0.2450 20 ******************** swapped 93 LYS HD2 HD3 0.3267 20 ******************** swapped 94 GLY HA2 HA3 1.0231 20 -------------------- as input 96 ASN HB2 HB3 1.3184 20 -------------------- as input 96 ASN HD21 HD22 2.6174 20 ******************** swapped 97 LEU HB2 HB3 6.0438 20 ******************** swapped 98 PRO HB2 HB3 0.3082 20 -------------------- as input 98 PRO HG2 HG3 3.9957 20 -------------------- as input 98 PRO HD2 HD3 2.2392 20 -------------------- as input 101 ILE HG12 HG13 2.5232 20 -------------------- as input 106 PHE HB2 HB3 0.5596 20 -------------------- as input 111 GLN HG2 HG3 1.4823 20 ******************** swapped 112 TYR HB2 HB3 0.9589 20 -------------------- as input 113 MET HB2 HB3 1.1899 20 ******************** swapped 113 MET HG2 HG3 1.2177 20 -------------------- as input 114 LYS HB2 HB3 1.8640 20 -------------------- as input 114 LYS HG2 HG3 0.5855 20 -------------------- as input 114 LYS HD2 HD3 1.8320 20 ******************** swapped 114 LYS HE2 HE3 0.6322 20 ******************** swapped 115 TYR HB2 HB3 3.4160 20 -------------------- as input 116 LEU HB2 HB3 0.7128 20 -------------------- as input 118 PRO HD2 HD3 0.5151 20 -------------------- as input 123 LYS HG2 HG3 1.0672 20 ******************** swapped 124 ARG HB2 HB3 1.9704 20 -------------------- as input 124 ARG HG2 HG3 0.6893 20 ******************** swapped 128 ASN HB2 HB3 0.7911 20 ******************** swapped 128 ASN HD21 HD22 2.7262 20 -------------------- as input 129 PRO HB2 HB3 1.4393 20 -------------------- as input 129 PRO HG2 HG3 1.2861 20 ******************** swapped 129 PRO HD2 HD3 2.2533 20 ******************** swapped 130 ASN HB2 HB3 0.9960 20 ******************** swapped 130 ASN HD21 HD22 0.3186 20 -------------------- as input 131 GLU HB2 HB3 5.1059 20 -------------------- as input 131 GLU HG2 HG3 3.5700 20 ******************** swapped 132 LEU HB2 HB3 0.9681 20 -------------------- as input 133 GLN HB2 HB3 2.5012 20 -------------------- as input 133 GLN HG2 HG3 5.8409 20 -------------------- as input 133 GLN HE21 HE22 3.4597 20 -------------------- as input 136 ILE HG12 HG13 2.8264 20 ******************** swapped 137 ASP HB2 HB3 3.7458 20 -------------------- as input 139 ASN HB2 HB3 3.6658 20 -------------------- as input 139 ASN HD21 HD22 3.0093 20 ******************** swapped 142 GLU HB2 HB3 0.4892 20 -------------------- as input 105 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1162 chemical shifts. Macro file "finalstereo.cya" written, 126 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 106 - HZ PHE 106 3.90 4.26 4.26 Number of modified restraints: 4618 Distance restraint file "final.upl" written, 4538 upper limits, 4538 assignments. Distance bounds: All : 4618 100.0% Intraresidue, |i-j|=0 : 949 20.6% Sequential, |i-j|=1 : 1081 23.4% Short-range, |i-j|<=1 : 2030 44.0% Medium-range, 1<|i-j|<5: 1305 28.3% Long-range, |i-j|>=5 : 1283 27.8% Limit -2.99 A : 222 4.8% Limit 3.00-3.99 A : 1196 25.9% Limit 4.00-4.99 A : 1486 32.2% Limit 5.00-5.99 A : 1010 21.9% Limit 6.00- A : 704 15.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. 126 stereospecific assignments defined. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 36 s, f = 3.35970. Structure annealed in 36 s, f = 6.47196. Structure annealed in 36 s, f = 4.99074. Structure annealed in 36 s, f = 2.18760. Structure annealed in 36 s, f = 2.31112. Structure annealed in 36 s, f = 10.1275. Structure annealed in 35 s, f = 5.60067. Structure annealed in 36 s, f = 5.88072. Structure annealed in 36 s, f = 5.78440. Structure annealed in 36 s, f = 5.98667. Structure annealed in 36 s, f = 2.89447. Structure annealed in 36 s, f = 6.38786. Structure annealed in 36 s, f = 4.06711. Structure annealed in 36 s, f = 2.28151. Structure annealed in 36 s, f = 5.94477. Structure annealed in 36 s, f = 3.89696. Structure annealed in 36 s, f = 8.15149. Structure annealed in 36 s, f = 5.30126. Structure annealed in 36 s, f = 13.6605. Structure annealed in 36 s, f = 4.61656. Structure annealed in 36 s, f = 7.42442. Structure annealed in 35 s, f = 4.05671. Structure annealed in 35 s, f = 4.19322. Structure annealed in 36 s, f = 4.34126. Structure annealed in 36 s, f = 3.16153. Structure annealed in 35 s, f = 7.73911. Structure annealed in 35 s, f = 4.15279. Structure annealed in 36 s, f = 3.90786. Structure annealed in 36 s, f = 3.80016. Structure annealed in 36 s, f = 3.58121. Structure annealed in 35 s, f = 2.88485. Structure annealed in 35 s, f = 3.81643. Structure annealed in 36 s, f = 4.11477. Structure annealed in 36 s, f = 3.52298. Structure annealed in 35 s, f = 3.00743. Structure annealed in 36 s, f = 5.05673. Structure annealed in 36 s, f = 2.35211. Structure annealed in 36 s, f = 4.11537. Structure annealed in 36 s, f = 5.63160. Structure annealed in 36 s, f = 7.05412. Structure annealed in 36 s, f = 2.60910. Structure annealed in 36 s, f = 4.89922. Structure annealed in 36 s, f = 4.16512. Structure annealed in 36 s, f = 5.07984. Structure annealed in 36 s, f = 4.42374. Structure annealed in 36 s, f = 3.02326. Structure annealed in 36 s, f = 6.08787. Structure annealed in 36 s, f = 6.74066. Structure annealed in 35 s, f = 2.95867. Structure annealed in 35 s, f = 2.50521. Structure annealed in 36 s, f = 5.65722. Structure annealed in 36 s, f = 2.79342. Structure annealed in 36 s, f = 5.03893. Structure annealed in 36 s, f = 5.66369. Structure annealed in 36 s, f = 5.75132. Structure annealed in 36 s, f = 7.05669. Structure annealed in 36 s, f = 4.50929. Structure annealed in 36 s, f = 3.83147. Structure annealed in 36 s, f = 4.76191. Structure annealed in 36 s, f = 11.9948. Structure annealed in 35 s, f = 3.04237. Structure annealed in 36 s, f = 2.68369. Structure annealed in 36 s, f = 2.33575. Structure annealed in 36 s, f = 15.2876. Structure annealed in 36 s, f = 4.18023. Structure annealed in 36 s, f = 3.66900. Structure annealed in 36 s, f = 2.87373. Structure annealed in 36 s, f = 4.64050. Structure annealed in 36 s, f = 4.93468. Structure annealed in 35 s, f = 9.86851. Structure annealed in 35 s, f = 5.32439. Structure annealed in 36 s, f = 4.81368. Structure annealed in 36 s, f = 3.34135. Structure annealed in 35 s, f = 3.81956. Structure annealed in 35 s, f = 2.46177. Structure annealed in 35 s, f = 4.45216. Structure annealed in 35 s, f = 4.34767. Structure annealed in 35 s, f = 4.54644. Structure annealed in 36 s, f = 6.57705. Structure annealed in 36 s, f = 6.48514. Structure annealed in 36 s, f = 5.29121. Structure annealed in 35 s, f = 3.28259. Structure annealed in 36 s, f = 6.22347. Structure annealed in 35 s, f = 2.60894. Structure annealed in 36 s, f = 4.43975. Structure annealed in 35 s, f = 5.35838. Structure annealed in 36 s, f = 3.63226. Structure annealed in 36 s, f = 9.16149. Structure annealed in 35 s, f = 5.15086. Structure annealed in 35 s, f = 6.47867. Structure annealed in 35 s, f = 6.02958. Structure annealed in 36 s, f = 3.53325. Structure annealed in 35 s, f = 2.55073. Structure annealed in 35 s, f = 2.75839. 100 structures finished in 78 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 2.19 2 0.0048 0.33 0 0.0013 0.01 4 9.8 0.28 0 0.4496 2.95 2 2.28 4 0.0044 0.16 0 0.0005 0.00 4 10.3 0.28 1 0.6695 5.61 3 2.31 4 0.0057 0.32 0 0.0016 0.01 4 9.9 0.28 0 0.4946 2.62 4 2.34 3 0.0045 0.16 0 0.0018 0.01 3 10.9 0.28 1 0.8508 5.80 5 2.35 5 0.0048 0.17 0 0.0005 0.00 4 10.5 0.28 1 0.7748 5.89 6 2.46 3 0.0041 0.16 0 0.0006 0.01 5 10.7 0.28 1 0.7474 5.52 7 2.51 5 0.0056 0.30 0 0.0025 0.02 4 11.2 0.28 0 0.6419 4.34 8 2.55 1 0.0039 0.15 0 0.0010 0.01 6 10.8 0.28 2 0.8009 5.44 9 2.61 6 0.0062 0.28 0 0.0012 0.01 5 10.5 0.28 2 0.7624 5.56 10 2.61 12 0.0068 0.24 0 0.0018 0.01 4 10.9 0.28 0 0.5356 4.06 11 2.68 4 0.0055 0.30 0 0.0012 0.01 5 11.6 0.28 1 0.8318 5.53 12 2.76 6 0.0065 0.30 0 0.0004 0.00 7 10.9 0.28 1 0.7089 5.18 13 2.79 7 0.0059 0.27 0 0.0005 0.00 6 11.1 0.28 1 0.8746 5.85 14 2.87 6 0.0063 0.28 0 0.0001 0.00 7 11.2 0.28 1 0.7852 5.84 15 2.88 3 0.0045 0.13 0 0.0001 0.00 8 11.7 0.28 1 0.9223 5.89 16 2.89 5 0.0053 0.19 0 0.0000 0.00 7 11.5 0.38 1 0.7424 5.52 17 2.96 11 0.0065 0.26 0 0.0044 0.04 4 12.7 0.28 1 0.8090 5.66 18 2.98 12 0.0070 0.27 0 0.0031 0.02 4 12.7 0.27 1 0.7628 5.39 19 3.01 13 0.0065 0.18 0 0.0033 0.03 5 12.5 0.28 1 0.8602 5.88 20 3.02 3 0.0049 0.27 0 0.0013 0.01 8 12.1 0.28 2 0.9591 5.67 Ave 2.65 6 0.0055 0.24 0 0.0014 0.01 5 11.2 0.28 1 0.7492 5.21 +/- 0.26 3 0.0009 0.06 0 0.0011 0.01 1 0.8 0.02 1 0.1318 0.93 Min 2.19 1 0.0039 0.13 0 0.0000 0.00 3 9.8 0.27 0 0.4496 2.62 Max 3.02 13 0.0070 0.33 0 0.0044 0.04 8 12.7 0.38 2 0.9591 5.89 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 110 16 1 0 2 102 23 1 1 (MET 11) 3 102 24 1 0 4 100 26 1 0 5 108 18 1 0 6 107 19 1 0 7 102 23 2 0 8 101 25 1 0 9 106 20 1 0 10 108 18 1 0 11 105 21 1 0 12 99 26 1 1 (MET 11) 13 103 23 1 0 14 104 22 1 0 15 103 23 1 0 16 107 19 1 0 17 105 20 1 1 (MET 11) 18 107 18 1 1 (MET 11) 19 103 22 2 0 20 98 28 1 0 all 81.9% 17.1% 0.9% 0.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 107 s Total computation time: 1078 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 HIS 14 HE1 TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE ASN 54 H ARG 55 HB2 VAL 63 H ARG 89 H CYS 121 HG 69 missing chemical shifts, completeness 91.9%. ------------------------------------------------------------ Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HE1 MET 11 H ASP 13 H HIS 14 H HE1 GLY 15 H ASP 16 H TRP 17 H HD1 HE3 THR 18 H TYR 19 H HA QB QR GLU 20 H HA QB QG GLU 21 H HA QB QG GLN 22 H HA QB QG PHE 23 H HA QB LYS 24 H HD3 QE GLN 25 H LEU 26 H TYR 27 H GLU 28 H LEU 29 H GLY 31 H ASP 32 H LYS 34 H ARG 35 H QD PHE 43 H SER 44 H LYS 48 H ARG 49 H GLY 50 H THR 51 H VAL 53 H ASN 54 H ARG 55 H HB2 ILE 56 H ILE 58 H MET 59 H ALA 60 H LYS 61 H GLN 62 H VAL 63 H LEU 64 H ASP 65 H TYR 70 QE LEU 79 H ASN 84 H LYS 85 H LYS 86 H TRP 88 H ARG 89 H GLU 90 H ILE 91 H THR 92 H LYS 93 H GLY 94 H LEU 95 H ASN 96 H THR 99 H SER 100 H ILE 101 H THR 102 H SER 103 H ALA 104 H ALA 105 H PHE 106 H THR 107 H LEU 108 H ARG 109 H THR 110 H GLN 111 H TYR 117 HB2 CYS 121 H HG GLU 122 H LYS 123 H ARG 124 H GLY 125 H LEU 126 H SER 127 H ASN 128 H ASN 130 H GLU 131 H LEU 132 H GLN 133 H ALA 134 H ALA 135 H ILE 136 H ASP 137 H SER 138 H ASN 139 H ARG 140 H ARG 141 H GLU 142 H GLY 143 H ARG 144 H ARG 145 H 155 missing chemical shifts, completeness 81.9%. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 4795 0.000 0.000 0.022 0.001 0 0.030 2 7471 0.000 0.000 0.017 0.001 0 0.020 3 7471 0.000 0.000 0.262 0.015 0 0.600 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 : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Atom Shift Dev Mean +/- Minimum Maximum HB2 LEU 42 -0.228 4.02 1.54 0.44 -1.40 2.43 QG1 VAL 82 -1.122 7.43 0.81 0.26 -0.27 1.54 2 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1697 0.000 0.000 0.026 0.002 0 0.030 2 2339 0.000 0.000 0.003 0.000 0 0.020 3 2339 0.000 0.000 0.000 0.000 0 0.600 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 : aliabs.peaks Proton list: d2oc_sw Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG1 VAL 82 -1.114 7.40 0.81 0.26 -0.27 1.54 1 shift outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 3804 0.000 0.000 0.019 0.001 0 0.030 2 5987 0.000 0.000 0.021 0.000 1 0.020 3 5987 0.000 0.000 0.148 0.002 0 0.600 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 10740 2 -0.021 HD3 ARG 109 1 deviations larger than tolerance. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 6 significant deviations, average deviation 0.027 ppm. New proton list should be shifted by 0.011 ppm. Chemical shift list "d2oc_sw.prot" read, 1 chemical shift. ------------------------------------------------------------ Proton lists: noec_sw <-> d2oc_sw Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Deviation of -0.045 ppm in atom QG2 THR 18 Deviation of -0.031 ppm in atom QD2 LEU 39 Deviation of -0.031 ppm in atom QD1 LEU 42 Deviation of -0.042 ppm in atom QD2 LEU 42 Deviation of -0.031 ppm in atom QG1 VAL 53 Deviation of -0.053 ppm in atom QD1 ILE 56 =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle5.upl" read, 5020 upper limits, 7598 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13329 upper limits added, 178/944 at lower/upper bound, average 4.44 A. 6865 duplicate distance restraints deleted. 1658 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4806 upper limits, 6833 assignments. Distance bounds: All : 4806 100.0% Intraresidue, |i-j|=0 : 1043 21.7% Sequential, |i-j|=1 : 1130 23.5% Short-range, |i-j|<=1 : 2173 45.2% Medium-range, 1<|i-j|<5: 1258 26.2% Long-range, |i-j|>=5 : 1375 28.6% Limit -2.99 A : 182 3.8% Limit 3.00-3.99 A : 1306 27.2% Limit 4.00-4.99 A : 1592 33.1% Limit 5.00-5.99 A : 1039 21.6% Limit 6.00- A : 687 14.3% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Structure annealed in 40 s, f = 5.28058. Structure annealed in 40 s, f = 2.62242. Structure annealed in 40 s, f = 6.01818. Structure annealed in 40 s, f = 7.45596. Structure annealed in 40 s, f = 3.07096. Structure annealed in 41 s, f = 6.03686. Structure annealed in 40 s, f = 2.96221. Structure annealed in 41 s, f = 7.51948. Structure annealed in 40 s, f = 5.84249. Structure annealed in 41 s, f = 5.12063. Structure annealed in 41 s, f = 6.13474. Structure annealed in 40 s, f = 9.30952. Structure annealed in 41 s, f = 11.5970. Structure annealed in 42 s, f = 13.3157. Structure annealed in 40 s, f = 6.05649. Structure annealed in 40 s, f = 4.16804. Structure annealed in 40 s, f = 5.60784. Structure annealed in 41 s, f = 2.76067. Structure annealed in 41 s, f = 12.6642. Structure annealed in 40 s, f = 6.72725. Structure annealed in 40 s, f = 6.28550. Structure annealed in 40 s, f = 5.92871. Structure annealed in 40 s, f = 5.25707. Structure annealed in 40 s, f = 10.8884. Structure annealed in 40 s, f = 3.81933. Structure annealed in 40 s, f = 4.17608. Structure annealed in 41 s, f = 9.54801. Structure annealed in 40 s, f = 3.84321. Structure annealed in 40 s, f = 7.84745. Structure annealed in 40 s, f = 4.92268. Structure annealed in 40 s, f = 7.18766. Structure annealed in 40 s, f = 4.15385. Structure annealed in 40 s, f = 3.78186. Structure annealed in 40 s, f = 5.66826. Structure annealed in 41 s, f = 3.72788. Structure annealed in 40 s, f = 2.73725. Structure annealed in 40 s, f = 3.12656. Structure annealed in 40 s, f = 5.65167. Structure annealed in 40 s, f = 4.80075. Structure annealed in 40 s, f = 4.35218. Structure annealed in 40 s, f = 3.89650. Structure annealed in 40 s, f = 7.93510. Structure annealed in 40 s, f = 4.05970. Structure annealed in 41 s, f = 23.5665. Structure annealed in 42 s, f = 4.83015. Structure annealed in 41 s, f = 2.79672. Structure annealed in 41 s, f = 7.10634. Structure annealed in 41 s, f = 27.2620. Structure annealed in 40 s, f = 5.81702. Structure annealed in 40 s, f = 4.95046. Structure annealed in 40 s, f = 3.31379. Structure annealed in 40 s, f = 9.11227. Structure annealed in 40 s, f = 10.4437. Structure annealed in 40 s, f = 5.38828. Structure annealed in 40 s, f = 2.93839. Structure annealed in 40 s, f = 15.6864. Structure annealed in 39 s, f = 5.16980. Structure annealed in 40 s, f = 11.0654. Structure annealed in 40 s, f = 3.59725. Structure annealed in 40 s, f = 4.69809. Structure annealed in 40 s, f = 6.14994. Structure annealed in 40 s, f = 8.68540. Structure annealed in 40 s, f = 4.18476. Structure annealed in 40 s, f = 7.09520. Structure annealed in 40 s, f = 2.61038. Structure annealed in 40 s, f = 6.93233. Structure annealed in 40 s, f = 3.72961. Structure annealed in 41 s, f = 6.39744. Structure annealed in 40 s, f = 11.6952. Structure annealed in 40 s, f = 5.49668. Structure annealed in 40 s, f = 3.48275. Structure annealed in 40 s, f = 2.04996. Structure annealed in 41 s, f = 4.08490. Structure annealed in 40 s, f = 2.16808. Structure annealed in 40 s, f = 8.12524. Structure annealed in 40 s, f = 11.9078. Structure annealed in 41 s, f = 5.98063. Structure annealed in 40 s, f = 7.81874. Structure annealed in 40 s, f = 11.9935. Structure annealed in 40 s, f = 6.05113. Structure annealed in 40 s, f = 5.70884. Structure annealed in 41 s, f = 7.00569. Structure annealed in 40 s, f = 6.75083. Structure annealed in 40 s, f = 5.68304. Structure annealed in 40 s, f = 2.49955. Structure annealed in 40 s, f = 4.30076. Structure annealed in 40 s, f = 2.87923. Structure annealed in 40 s, f = 6.13261. Structure annealed in 40 s, f = 5.44286. Structure annealed in 39 s, f = 2.60258. Structure annealed in 39 s, f = 3.19490. Structure annealed in 40 s, f = 4.82139. Structure annealed in 40 s, f = 7.40740. Structure annealed in 40 s, f = 6.66019. Structure annealed in 40 s, f = 5.51866. Structure annealed in 40 s, f = 4.06490. Structure annealed in 41 s, f = 14.4447. Structure annealed in 40 s, f = 4.44499. 100 structures finished in 90 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 2.05 4 0.0055 0.53 0 0.0011 0.01 3 8.5 0.27 0 0.6725 4.68 2 2.17 4 0.0052 0.37 0 0.0003 0.00 5 8.6 0.27 0 0.6074 4.79 3 2.50 10 0.0060 0.27 0 0.0008 0.01 4 9.8 0.28 1 0.7250 5.71 4 2.60 11 0.0070 0.53 0 0.0021 0.02 5 9.5 0.28 0 0.6405 4.74 5 2.61 9 0.0069 0.53 0 0.0012 0.01 4 9.9 0.27 0 0.7055 4.77 6 2.62 12 0.0060 0.34 0 0.0013 0.01 3 10.7 0.27 0 0.7156 4.51 7 2.74 11 0.0068 0.35 0 0.0010 0.01 5 10.4 0.27 0 0.4960 3.17 8 2.76 9 0.0058 0.28 0 0.0000 0.00 6 10.7 0.28 0 0.6487 4.92 9 2.80 9 0.0077 0.57 0 0.0022 0.02 3 10.4 0.27 1 0.7412 5.56 10 2.88 21 0.0087 0.53 0 0.0026 0.02 4 9.6 0.27 0 0.3793 2.90 11 2.94 8 0.0070 0.57 0 0.0006 0.00 4 11.3 0.27 1 0.7699 5.03 12 2.96 13 0.0092 0.54 0 0.0000 0.00 3 8.7 0.28 0 0.6427 4.93 13 3.07 7 0.0070 0.48 0 0.0017 0.01 6 11.3 0.27 1 0.8123 6.03 14 3.13 9 0.0057 0.27 0 0.0008 0.01 6 12.6 0.28 0 0.8036 4.48 15 3.19 7 0.0069 0.53 0 0.0014 0.01 7 11.1 0.39 0 0.6701 4.95 16 3.31 12 0.0076 0.53 0 0.0009 0.01 6 11.5 0.40 1 0.7528 5.37 17 3.48 9 0.0067 0.36 0 0.0003 0.00 8 11.8 0.39 1 0.7373 5.11 18 3.60 21 0.0078 0.40 0 0.0028 0.02 5 13.4 0.27 0 0.7883 4.60 19 3.73 23 0.0085 0.38 0 0.0019 0.02 6 13.7 0.27 0 0.7014 4.70 20 3.73 14 0.0084 0.53 0 0.0030 0.02 4 12.8 0.30 0 0.8074 4.92 Ave 2.94 11 0.0070 0.44 0 0.0013 0.01 5 10.8 0.29 0 0.6909 4.79 +/- 0.46 5 0.0011 0.11 0 0.0009 0.01 1 1.5 0.04 0 0.1041 0.71 Min 2.05 4 0.0052 0.27 0 0.0000 0.00 3 8.5 0.27 0 0.3793 2.90 Max 3.73 23 0.0092 0.57 0 0.0030 0.02 8 13.7 0.40 1 0.8123 6.03 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 144 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle6.upl" read, 4806 upper limits, 6833 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7482 of 15808 peaks, 11390 of 23755 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7482 peaks, 11102 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7482 peaks, 4794 assignments. 2339 of 15808 peaks, 2887 of 23755 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 2766 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15808 peaks, 9478 of 23755 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 9169 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 13315 upper limits added, 179/944 at lower/upper bound, average 4.44 A. 6868 duplicate distance restraints deleted. 2084 ambiguous distance restraints replaced by 3216 unambiguous ones. 3071 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4508 upper limits, 4508 assignments. Distance bounds: All : 4508 100.0% Intraresidue, |i-j|=0 : 930 20.6% Sequential, |i-j|=1 : 1090 24.2% Short-range, |i-j|<=1 : 2020 44.8% Medium-range, 1<|i-j|<5: 1206 26.8% Long-range, |i-j|>=5 : 1282 28.4% Limit -2.99 A : 150 3.3% Limit 3.00-3.99 A : 1124 24.9% Limit 4.00-4.99 A : 1417 31.4% Limit 5.00-5.99 A : 1005 22.3% Limit 6.00- A : 812 18.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Structure annealed in 35 s, f = 6.82091. Structure annealed in 35 s, f = 6.81354. Structure annealed in 35 s, f = 5.53032. Structure annealed in 35 s, f = 6.79515. Structure annealed in 35 s, f = 9.47198. Structure annealed in 35 s, f = 10.3185. Structure annealed in 35 s, f = 4.03407. Structure annealed in 35 s, f = 3.63525. Structure annealed in 36 s, f = 2.21407. Structure annealed in 35 s, f = 5.07332. Structure annealed in 35 s, f = 6.73921. Structure annealed in 35 s, f = 5.01060. Structure annealed in 35 s, f = 3.33904. Structure annealed in 35 s, f = 3.85329. Structure annealed in 35 s, f = 6.32014. Structure annealed in 35 s, f = 4.64796. Structure annealed in 35 s, f = 5.58095. Structure annealed in 35 s, f = 6.78697. Structure annealed in 35 s, f = 5.07968. Structure annealed in 35 s, f = 8.95774. Structure annealed in 35 s, f = 8.35533. Structure annealed in 35 s, f = 291.799. Structure annealed in 35 s, f = 2.86893. Structure annealed in 35 s, f = 8.29519. Structure annealed in 35 s, f = 13.6952. Structure annealed in 35 s, f = 6.93585. Structure annealed in 35 s, f = 2.37027. Structure annealed in 35 s, f = 4.68537. Structure annealed in 35 s, f = 2.81306. Structure annealed in 36 s, f = 7.31063. Structure annealed in 35 s, f = 2.48578. Structure annealed in 34 s, f = 2.85288. Structure annealed in 35 s, f = 4.04427. Structure annealed in 35 s, f = 7.18095. Structure annealed in 35 s, f = 5.46053. Structure annealed in 35 s, f = 2.59884. Structure annealed in 35 s, f = 4.50957. Structure annealed in 35 s, f = 8.46004. Structure annealed in 35 s, f = 8.49090. Structure annealed in 35 s, f = 12.1747. Structure annealed in 35 s, f = 19.8406. Structure annealed in 34 s, f = 6.60593. Structure annealed in 35 s, f = 2.79776. Structure annealed in 35 s, f = 4.88068. Structure annealed in 35 s, f = 12.7015. Structure annealed in 35 s, f = 7.64281. Structure annealed in 35 s, f = 2.90495. Structure annealed in 35 s, f = 6.63485. Structure annealed in 35 s, f = 8.47936. Structure annealed in 35 s, f = 31.0554. Structure annealed in 35 s, f = 7.48832. Structure annealed in 35 s, f = 5.80809. Structure annealed in 35 s, f = 6.82679. Structure annealed in 35 s, f = 3.79381. Structure annealed in 35 s, f = 5.25925. Structure annealed in 35 s, f = 5.31438. Structure annealed in 35 s, f = 2.41648. Structure annealed in 35 s, f = 3.03034. Structure annealed in 35 s, f = 2.64964. Structure annealed in 35 s, f = 4.43709. Structure annealed in 35 s, f = 11.2866. Structure annealed in 35 s, f = 14.4293. Structure annealed in 35 s, f = 10.3669. Structure annealed in 35 s, f = 5.84827. Structure annealed in 35 s, f = 6.97403. Structure annealed in 36 s, f = 7.52948. Structure annealed in 36 s, f = 265.247. Structure annealed in 35 s, f = 4.68611. Structure annealed in 36 s, f = 9.86848. Structure annealed in 35 s, f = 7.83777. Structure annealed in 35 s, f = 7.47838. Structure annealed in 35 s, f = 5.77841. Structure annealed in 35 s, f = 3.15281. Structure annealed in 35 s, f = 3.44444. Structure annealed in 34 s, f = 10.7594. Structure annealed in 34 s, f = 5.02241. Structure annealed in 35 s, f = 2.14024. Structure annealed in 34 s, f = 2.59969. Structure annealed in 34 s, f = 2.18836. Structure annealed in 34 s, f = 4.32983. Structure annealed in 35 s, f = 5.26155. Structure annealed in 35 s, f = 3.93426. Structure annealed in 35 s, f = 4.33172. Structure annealed in 35 s, f = 11.5165. Structure annealed in 35 s, f = 6.89164. Structure annealed in 35 s, f = 4.18828. Structure annealed in 35 s, f = 6.77219. Structure annealed in 35 s, f = 7.15059. Structure annealed in 35 s, f = 4.36568. Structure annealed in 35 s, f = 8.41613. Structure annealed in 35 s, f = 6.09558. Structure annealed in 34 s, f = 3.68528. Structure annealed in 34 s, f = 3.35067. Structure annealed in 34 s, f = 2.53678. 100 structures finished in 79 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 1.87 2 0.0050 0.37 0 0.0011 0.01 4 8.4 0.27 0 0.6191 4.91 2 2.14 6 0.0060 0.40 0 0.0009 0.01 4 8.8 0.28 0 0.6140 4.34 3 2.19 10 0.0064 0.28 0 0.0009 0.01 4 9.6 0.27 0 0.6605 4.62 4 2.21 11 0.0061 0.27 0 0.0027 0.02 3 9.7 0.27 0 0.6722 4.17 5 2.37 9 0.0077 0.37 0 0.0007 0.01 4 9.4 0.27 0 0.6667 4.40 6 2.42 8 0.0069 0.28 0 0.0007 0.01 6 9.5 0.29 0 0.4749 3.31 7 2.49 12 0.0081 0.26 0 0.0030 0.02 4 9.8 0.28 0 0.5002 3.04 8 2.54 7 0.0067 0.34 0 0.0004 0.00 6 9.6 0.27 0 0.5891 4.52 9 2.60 8 0.0082 0.53 0 0.0063 0.05 5 9.5 0.27 1 0.6552 5.33 10 2.60 9 0.0085 0.37 0 0.0021 0.01 6 9.5 0.27 0 0.7248 4.66 11 2.65 15 0.0087 0.35 0 0.0009 0.01 4 10.0 0.27 0 0.7396 4.76 12 2.80 11 0.0087 0.37 0 0.0010 0.01 6 9.8 0.27 1 0.6818 5.29 13 2.81 14 0.0091 0.59 0 0.0021 0.02 3 11.1 0.27 0 0.7110 4.07 14 2.82 9 0.0064 0.25 0 0.0006 0.00 7 10.6 0.41 0 0.4642 3.25 15 2.85 13 0.0079 0.33 0 0.0006 0.01 6 10.8 0.27 0 0.6625 4.91 16 2.87 12 0.0070 0.34 0 0.0025 0.02 9 10.7 0.29 0 0.6068 4.83 17 2.90 8 0.0067 0.34 0 0.0005 0.00 7 11.3 0.30 0 0.6282 4.62 18 3.03 10 0.0061 0.21 0 0.0006 0.01 7 11.2 0.30 1 0.9776 6.11 19 3.15 21 0.0109 0.48 0 0.0025 0.02 5 10.2 0.27 0 0.5484 3.41 20 3.34 21 0.0126 0.51 0 0.0010 0.01 4 9.4 0.27 0 0.5893 4.18 Ave 2.63 11 0.0077 0.36 0 0.0016 0.01 5 9.9 0.28 0 0.6393 4.44 +/- 0.36 4 0.0017 0.10 0 0.0014 0.01 2 0.8 0.03 0 0.1083 0.74 Min 1.87 2 0.0050 0.21 0 0.0004 0.00 3 8.4 0.27 0 0.4642 3.04 Max 3.34 21 0.0126 0.59 0 0.0063 0.05 9 11.3 0.41 1 0.9776 6.11 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 137 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4508 upper limits, 4508 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 25 GLN HB2 HB3 0.5613 20 -------------------- as input 25 GLN HG2 HG3 2.6644 20 -------------------- as input 25 GLN HE21 HE22 0.9813 20 ******************** swapped 27 TYR HB2 HB3 0.4751 20 -------------------- as input 28 GLU HG2 HG3 1.1899 20 -------------------- as input 29 LEU HB2 HB3 0.9958 20 -------------------- as input 32 ASP HB2 HB3 0.6499 20 ******************** swapped 33 PRO HB2 HB3 2.7295 20 ******************** swapped 33 PRO HG2 HG3 0.3346 20 -------------------- as input 33 PRO HD2 HD3 1.4656 20 -------------------- as input 34 LYS HB2 HB3 0.8843 20 -------------------- as input 34 LYS HG2 HG3 0.9286 20 -------------------- as input 34 LYS HD2 HD3 0.9789 20 ******************** swapped 36 LYS HB2 HB3 2.6664 20 ******************** swapped 37 GLU HB2 HB3 1.8730 20 -------------------- as input 42 LEU HB2 HB3 0.2263 20 -------------------- as input 43 PHE HB2 HB3 0.3212 20 -------------------- as input 46 MET HB2 HB3 0.4990 20 ******************** swapped 46 MET HG2 HG3 1.3744 20 ******************** swapped 47 GLN HB2 HB3 1.7621 20 -------------------- as input 48 LYS HB2 HB3 1.7359 20 ******************** swapped 48 LYS HG2 HG3 0.2077 20 ******************** swapped 48 LYS HD2 HD3 0.6903 20 ******************** swapped 52 PRO HB2 HB3 0.6616 20 ******************** swapped 57 PRO HB2 HB3 0.3312 20 -------------------- as input 57 PRO HG2 HG3 0.8549 20 ******************** swapped 57 PRO HD2 HD3 1.3118 20 -------------------- as input 59 MET HB2 HB3 0.5029 20 ******************** swapped 59 MET HG2 HG3 0.2804 20 -------------------- as input 62 GLN HG2 HG3 0.3527 20 ******************** swapped 64 LEU HB2 HB3 1.4709 20 -------------------- as input 66 LEU HB2 HB3 0.2045 20 -------------------- as input 66 LEU QD1 QD2 29.9812 20 ******************** swapped 67 PHE HB2 HB3 1.6032 20 -------------------- as input 68 MET HB2 HB3 2.0015 20 ******************** swapped 68 MET HG2 HG3 2.2772 20 -------------------- as input 69 LEU HB2 HB3 1.5243 20 -------------------- as input 72 LEU HB2 HB3 1.9096 20 ******************** swapped 75 GLU HB2 HB3 4.0596 20 ******************** swapped 75 GLU HG2 HG3 1.7024 20 ******************** swapped 76 LYS HB2 HB3 1.2421 20 ******************** swapped 76 LYS HG2 HG3 6.4175 20 -------------------- as input 76 LYS HD2 HD3 1.5278 20 ******************** swapped 77 GLY HA2 HA3 1.9141 20 -------------------- as input 78 GLY HA2 HA3 1.7731 20 -------------------- as input 79 LEU HB2 HB3 3.6409 20 -------------------- as input 81 GLU HB2 HB3 1.3770 20 -------------------- as input 81 GLU HG2 HG3 4.7202 20 -------------------- as input 83 ILE HG12 HG13 2.1916 20 -------------------- as input 84 ASN HB2 HB3 0.4875 20 -------------------- as input 84 ASN HD21 HD22 2.7221 20 ******************** swapped 85 LYS HG2 HG3 0.8329 20 -------------------- as input 87 LEU HB2 HB3 3.7771 20 ******************** swapped 88 TRP HB2 HB3 1.2252 20 ******************** swapped 90 GLU HB2 HB3 2.8451 20 -------------------- as input 90 GLU HG2 HG3 2.1343 20 -------------------- as input 91 ILE HG12 HG13 3.5157 20 -------------------- as input 93 LYS HB2 HB3 0.9462 20 ******************** swapped 94 GLY HA2 HA3 1.4668 20 -------------------- as input 95 LEU HB2 HB3 1.1222 20 -------------------- as input 96 ASN HB2 HB3 1.2925 20 -------------------- as input 96 ASN HD21 HD22 2.6269 20 ******************** swapped 97 LEU HB2 HB3 4.7075 20 ******************** swapped 98 PRO HB2 HB3 1.2521 20 -------------------- as input 98 PRO HG2 HG3 4.1586 20 -------------------- as input 98 PRO HD2 HD3 2.0126 20 -------------------- as input 101 ILE HG12 HG13 2.3889 20 -------------------- as input 106 PHE HB2 HB3 0.5090 20 -------------------- as input 112 TYR HB2 HB3 0.9585 20 -------------------- as input 114 LYS HB2 HB3 1.4277 20 -------------------- as input 114 LYS HG2 HG3 0.6146 20 -------------------- as input 114 LYS HD2 HD3 0.9050 20 -------------------- as input 114 LYS HE2 HE3 0.2691 20 -------------------- as input 115 TYR HB2 HB3 3.4481 20 -------------------- as input 118 PRO HD2 HD3 0.5270 20 -------------------- as input 122 GLU HB2 HB3 0.6223 20 -------------------- as input 123 LYS HG2 HG3 1.1573 20 ******************** swapped 124 ARG HB2 HB3 1.2660 20 -------------------- as input 128 ASN HB2 HB3 0.8307 20 ******************** swapped 128 ASN HD21 HD22 3.2648 20 -------------------- as input 129 PRO HB2 HB3 1.3424 20 -------------------- as input 129 PRO HG2 HG3 0.7803 20 ******************** swapped 129 PRO HD2 HD3 2.2729 20 ******************** swapped 130 ASN HB2 HB3 1.0118 20 ******************** swapped 130 ASN HD21 HD22 0.2928 20 -------------------- as input 131 GLU HB2 HB3 4.0408 20 -------------------- as input 131 GLU HG2 HG3 3.9527 20 ******************** swapped 132 LEU HB2 HB3 0.8524 20 -------------------- as input 133 GLN HB2 HB3 2.5129 20 -------------------- as input 133 GLN HG2 HG3 6.7843 20 -------------------- as input 133 GLN HE21 HE22 3.9148 20 -------------------- as input 136 ILE HG12 HG13 2.0760 20 ******************** swapped 137 ASP HB2 HB3 4.5438 20 -------------------- as input 139 ASN HB2 HB3 2.6359 20 -------------------- as input 139 ASN HD21 HD22 1.2621 20 -------------------- as input 141 ARG HB2 HB3 0.3849 20 -------------------- as input 141 ARG HG2 HG3 0.4568 20 ******************** swapped 142 GLU HB2 HB3 0.5163 20 -------------------- as input 98 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1162 chemical shifts. Macro file "finalstereo.cya" written, 119 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 106 - HZ PHE 106 3.90 4.26 4.26 Number of modified restraints: 4638 Distance restraint file "final.upl" written, 4558 upper limits, 4558 assignments. Distance bounds: All : 4638 100.0% Intraresidue, |i-j|=0 : 956 20.6% Sequential, |i-j|=1 : 1107 23.9% Short-range, |i-j|<=1 : 2063 44.5% Medium-range, 1<|i-j|<5: 1291 27.8% Long-range, |i-j|>=5 : 1284 27.7% Limit -2.99 A : 229 4.9% Limit 3.00-3.99 A : 1190 25.7% Limit 4.00-4.99 A : 1490 32.1% Limit 5.00-5.99 A : 1012 21.8% Limit 6.00- A : 717 15.5% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. 4 - O ASP 40 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Angle restraint file "talos2.aco" read, 186 restraints for 186 angles. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Angle restraint file "final.aco" read, 1398 restraints for 466 angles. Structure annealed in 35 s, f = 1.46865. Structure annealed in 36 s, f = 5.31970. Structure annealed in 36 s, f = 3.02240. Structure annealed in 36 s, f = 4.50276. Structure annealed in 37 s, f = 3.27777. Structure annealed in 36 s, f = 2.95357. Structure annealed in 36 s, f = 1.50981. Structure annealed in 36 s, f = 5.57308. Structure annealed in 36 s, f = 5.33738. Structure annealed in 36 s, f = 8.14136. Structure annealed in 36 s, f = 12.4534. Structure annealed in 36 s, f = 2.01952. Structure annealed in 36 s, f = 1.84514. Structure annealed in 36 s, f = 1.90624. Structure annealed in 36 s, f = 2.22385. Structure annealed in 35 s, f = 4.68896. Structure annealed in 37 s, f = 2.23344. Structure annealed in 36 s, f = 6.94522. Structure annealed in 35 s, f = 1.69891. Structure annealed in 36 s, f = 2.78974. Structure annealed in 36 s, f = 1.95227. Structure annealed in 36 s, f = 3.29699. Structure annealed in 36 s, f = 1.90809. Structure annealed in 36 s, f = 5.74391. Structure annealed in 36 s, f = 2.17964. Structure annealed in 37 s, f = 2.65061. Structure annealed in 36 s, f = 1.84966. Structure annealed in 36 s, f = 1.79792. Structure annealed in 36 s, f = 5.00769. Structure annealed in 36 s, f = 1.57894. Structure annealed in 35 s, f = 3.13292. Structure annealed in 36 s, f = 2.68922. Structure annealed in 36 s, f = 3.50111. Structure annealed in 36 s, f = 1.83940. Structure annealed in 36 s, f = 8.39211. Structure annealed in 35 s, f = 1.60474. Structure annealed in 35 s, f = 1.54107. Structure annealed in 36 s, f = 2.28025. Structure annealed in 36 s, f = 2.24032. Structure annealed in 36 s, f = 1.61890. Structure annealed in 37 s, f = 3.10597. Structure annealed in 35 s, f = 1.76665. Structure annealed in 36 s, f = 2.65947. Structure annealed in 36 s, f = 3.45659. Structure annealed in 36 s, f = 3.97008. Structure annealed in 36 s, f = 2.15778. Structure annealed in 36 s, f = 2.80299. Structure annealed in 36 s, f = 3.68488. Structure annealed in 36 s, f = 13.4219. Structure annealed in 35 s, f = 5.66669. Structure annealed in 36 s, f = 2.85176. Structure annealed in 35 s, f = 4.80083. Structure annealed in 35 s, f = 3.96395. Structure annealed in 35 s, f = 2.40529. Structure annealed in 36 s, f = 1.99692. Structure annealed in 35 s, f = 3.77694. Structure annealed in 36 s, f = 5.29563. Structure annealed in 35 s, f = 5.62157. Structure annealed in 36 s, f = 2.64020. Structure annealed in 35 s, f = 5.07181. Structure annealed in 36 s, f = 2.63221. Structure annealed in 36 s, f = 2.59812. Structure annealed in 36 s, f = 4.89176. Structure annealed in 36 s, f = 2.28411. Structure annealed in 36 s, f = 3.43373. Structure annealed in 35 s, f = 2.50490. Structure annealed in 35 s, f = 5.26636. Structure annealed in 36 s, f = 2.43046. Structure annealed in 35 s, f = 3.83188. Structure annealed in 36 s, f = 2.57488. Structure annealed in 35 s, f = 3.61256. Structure annealed in 35 s, f = 3.18740. Structure annealed in 35 s, f = 5.18262. Structure annealed in 35 s, f = 2.67858. Structure annealed in 36 s, f = 13.0323. Structure annealed in 36 s, f = 4.06418. Structure annealed in 36 s, f = 3.14746. Structure annealed in 36 s, f = 1.85321. Structure annealed in 35 s, f = 2.90036. Structure annealed in 35 s, f = 2.26551. Structure annealed in 36 s, f = 2.63988. Structure annealed in 36 s, f = 8.24416. Structure annealed in 36 s, f = 1.67637. Structure annealed in 36 s, f = 1.55897. Structure annealed in 36 s, f = 3.27667. Structure annealed in 36 s, f = 1.55846. Structure annealed in 36 s, f = 5.14602. Structure annealed in 36 s, f = 2.51027. Structure annealed in 35 s, f = 2.14087. Structure annealed in 35 s, f = 5.15396. Structure annealed in 36 s, f = 2.93149. Structure annealed in 35 s, f = 4.05154. Structure annealed in 35 s, f = 5.21770. Structure annealed in 35 s, f = 2.67684. Structure annealed in 36 s, f = 3.41563. 100 structures finished in 82 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 1.47 1 0.0029 0.20 0 0.0000 0.00 3 7.4 0.27 0 0.5272 3.74 2 1.51 2 0.0027 0.17 0 0.0001 0.00 4 7.5 0.27 0 0.4035 3.10 3 1.54 1 0.0027 0.17 0 0.0007 0.00 3 7.7 0.27 0 0.5329 4.03 4 1.56 1 0.0029 0.20 0 0.0001 0.00 4 7.4 0.27 0 0.4980 4.06 5 1.56 2 0.0035 0.24 0 0.0006 0.00 3 7.4 0.27 0 0.4519 3.42 6 1.58 3 0.0036 0.23 0 0.0007 0.01 3 7.7 0.27 0 0.5582 4.32 7 1.60 1 0.0030 0.17 0 0.0003 0.00 4 7.9 0.27 0 0.4605 3.17 8 1.62 2 0.0035 0.24 0 0.0004 0.00 3 7.8 0.27 0 0.5256 4.21 9 1.65 6 0.0045 0.19 0 0.0006 0.00 3 7.9 0.27 0 0.5497 4.27 10 1.68 2 0.0037 0.25 0 0.0006 0.00 4 8.0 0.27 0 0.4866 3.55 11 1.70 3 0.0036 0.21 0 0.0006 0.01 4 8.4 0.27 0 0.4970 3.55 12 1.77 5 0.0042 0.17 0 0.0016 0.01 3 8.6 0.27 0 0.5904 4.38 13 1.80 6 0.0054 0.34 0 0.0002 0.00 4 7.4 0.27 0 0.5354 4.13 14 1.84 3 0.0046 0.33 0 0.0007 0.01 4 8.0 0.29 0 0.5358 4.03 15 1.85 4 0.0053 0.33 0 0.0001 0.00 3 8.2 0.27 0 0.5035 4.16 16 1.85 4 0.0042 0.18 0 0.0006 0.01 4 8.7 0.28 0 0.6237 4.30 17 1.85 3 0.0039 0.26 0 0.0000 0.00 4 8.2 0.27 0 0.6216 4.26 18 1.91 3 0.0044 0.30 0 0.0001 0.00 4 8.7 0.27 0 0.5613 4.23 19 1.91 7 0.0049 0.20 0 0.0021 0.01 3 9.2 0.27 0 0.5786 3.50 20 1.95 3 0.0051 0.33 0 0.0007 0.00 4 8.3 0.27 0 0.5934 4.00 Ave 1.71 3 0.0039 0.24 0 0.0005 0.00 4 8.0 0.27 0 0.5317 3.92 +/- 0.15 2 0.0008 0.06 0 0.0005 0.00 0 0.5 0.00 0 0.0552 0.39 Min 1.47 1 0.0027 0.17 0 0.0000 0.00 3 7.4 0.27 0 0.4035 3.10 Max 1.95 7 0.0054 0.34 0 0.0021 0.01 4 9.2 0.29 0 0.6237 4.38 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 103 23 1 0 2 97 28 1 1 (MET 11) 3 106 20 1 0 4 108 18 1 0 5 102 24 1 0 6 102 24 1 0 7 101 25 1 0 8 106 20 1 0 9 98 27 1 1 (MET 11) 10 105 21 1 0 11 102 23 1 1 (MET 11) 12 101 25 1 0 13 101 24 2 0 14 100 26 1 0 15 107 19 1 0 16 101 25 1 0 17 100 26 1 0 18 100 24 1 2 (MET 11, HIS 14) 19 108 18 1 0 20 105 21 1 0 all 80.8% 18.1% 0.8% 0.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 106 s Total computation time: 388 s *** ERROR: Illegal command "~". CB CG CB-CG Ptrans Pcis Result PRO 12: 31.89 27.30 4.59 1.000 0.000 trans PRO 33: 32.01 27.30 4.71 0.999 0.001 trans PRO 52: 32.05 27.30 4.75 0.999 0.001 trans PRO 57: 31.87 27.60 4.27 1.000 0.000 trans PRO 98: 32.00 27.30 4.70 1.000 0.000 trans PRO 118: 30.04 28.90 1.14 1.000 0.000 trans PRO 129: 31.98 27.79 4.19 1.000 0.000 trans =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle5.upl" read, 5020 upper limits, 7598 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 13309 upper limits added, 179/944 at lower/upper bound, average 4.44 A. 6846 duplicate distance restraints deleted. 1653 distance restraints deleted. Distance restraint file "cycle6.upl" written, 4810 upper limits, 6819 assignments. Distance bounds: All : 4810 100.0% Intraresidue, |i-j|=0 : 1066 22.2% Sequential, |i-j|=1 : 1125 23.4% Short-range, |i-j|<=1 : 2191 45.6% Medium-range, 1<|i-j|<5: 1278 26.6% Long-range, |i-j|>=5 : 1341 27.9% Limit -2.99 A : 186 3.9% Limit 3.00-3.99 A : 1297 27.0% Limit 4.00-4.99 A : 1584 32.9% Limit 5.00-5.99 A : 1051 21.9% Limit 6.00- A : 692 14.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Structure annealed in 40 s, f = 2.89842. Structure annealed in 40 s, f = 2.88957. Structure annealed in 40 s, f = 9.13941. Structure annealed in 40 s, f = 4.73205. Structure annealed in 40 s, f = 1.95646. Structure annealed in 40 s, f = 7.20306. Structure annealed in 40 s, f = 3.47700. Structure annealed in 40 s, f = 5.11725. Structure annealed in 40 s, f = 5.36271. Structure annealed in 40 s, f = 7.40058. Structure annealed in 40 s, f = 9.00746. Structure annealed in 40 s, f = 1.96362. Structure annealed in 41 s, f = 9.88179. Structure annealed in 40 s, f = 5.48918. Structure annealed in 40 s, f = 5.26556. Structure annealed in 40 s, f = 6.39360. Structure annealed in 40 s, f = 2.71667. Structure annealed in 40 s, f = 6.52787. Structure annealed in 40 s, f = 4.00340. Structure annealed in 40 s, f = 2.90384. Structure annealed in 40 s, f = 4.27575. Structure annealed in 40 s, f = 3.08300. Structure annealed in 41 s, f = 11.0429. Structure annealed in 40 s, f = 1.85248. Structure annealed in 40 s, f = 15.7705. Structure annealed in 40 s, f = 7.93390. Structure annealed in 40 s, f = 6.17955. Structure annealed in 40 s, f = 2.88341. Structure annealed in 40 s, f = 2.79910. Structure annealed in 40 s, f = 8.11145. Structure annealed in 40 s, f = 3.94348. Structure annealed in 40 s, f = 3.43716. Structure annealed in 40 s, f = 7.21629. Structure annealed in 40 s, f = 3.22479. Structure annealed in 40 s, f = 14.0960. Structure annealed in 40 s, f = 4.91503. Structure annealed in 40 s, f = 10.6363. Structure annealed in 40 s, f = 9.48831. Structure annealed in 40 s, f = 5.13956. Structure annealed in 40 s, f = 4.85967. Structure annealed in 40 s, f = 3.71866. Structure annealed in 40 s, f = 4.36099. Structure annealed in 40 s, f = 7.22657. Structure annealed in 40 s, f = 7.50800. Structure annealed in 40 s, f = 2.75387. Structure annealed in 40 s, f = 2.71392. Structure annealed in 40 s, f = 3.28739. Structure annealed in 40 s, f = 7.81404. Structure annealed in 40 s, f = 3.05760. Structure annealed in 40 s, f = 2.99986. Structure annealed in 39 s, f = 5.39653. Structure annealed in 40 s, f = 13.3940. Structure annealed in 40 s, f = 4.37875. Structure annealed in 40 s, f = 1.92762. Structure annealed in 40 s, f = 6.72556. Structure annealed in 40 s, f = 2.53613. Structure annealed in 40 s, f = 2.24707. Structure annealed in 40 s, f = 5.10059. Structure annealed in 40 s, f = 9.12081. Structure annealed in 40 s, f = 7.16013. Structure annealed in 40 s, f = 5.05821. Structure annealed in 41 s, f = 15.3017. Structure annealed in 40 s, f = 2.54906. Structure annealed in 40 s, f = 7.32861. Structure annealed in 40 s, f = 6.25603. Structure annealed in 40 s, f = 7.50908. Structure annealed in 40 s, f = 1.74149. Structure annealed in 40 s, f = 3.47590. Structure annealed in 40 s, f = 7.89014. Structure annealed in 39 s, f = 1.95720. Structure annealed in 40 s, f = 4.85210. Structure annealed in 40 s, f = 2.09696. Structure annealed in 40 s, f = 9.02403. Structure annealed in 40 s, f = 8.19674. Structure annealed in 40 s, f = 4.54321. Structure annealed in 40 s, f = 4.07066. Structure annealed in 40 s, f = 7.60236. Structure annealed in 40 s, f = 11.5250. Structure annealed in 40 s, f = 5.10662. Structure annealed in 39 s, f = 5.07185. Structure annealed in 40 s, f = 11.6741. Structure annealed in 40 s, f = 4.39890. Structure annealed in 40 s, f = 2.15646. Structure annealed in 40 s, f = 1.97955. Structure annealed in 39 s, f = 7.17075. Structure annealed in 39 s, f = 1.66717. Structure annealed in 40 s, f = 6.91569. Structure annealed in 40 s, f = 7.46449. Structure annealed in 40 s, f = 2.89924. Structure annealed in 40 s, f = 5.19234. Structure annealed in 39 s, f = 3.34162. Structure annealed in 39 s, f = 3.46497. Structure annealed in 39 s, f = 2.73574. Structure annealed in 40 s, f = 10.0604. 100 structures finished in 89 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 1.67 3 0.0030 0.19 0 0.0001 0.00 4 7.8 0.27 0 0.4224 3.22 2 1.74 2 0.0046 0.48 0 0.0000 0.00 4 7.1 0.27 0 0.5410 4.06 3 1.85 7 0.0053 0.36 0 0.0001 0.00 3 7.7 0.27 0 0.4894 3.51 4 1.93 5 0.0059 0.39 0 0.0013 0.01 3 7.7 0.27 0 0.4508 3.46 5 1.96 9 0.0054 0.34 0 0.0000 0.00 3 8.4 0.27 0 0.6511 4.49 6 1.96 6 0.0053 0.34 0 0.0008 0.01 4 8.1 0.27 0 0.4769 3.65 7 1.96 6 0.0064 0.52 0 0.0004 0.00 3 7.5 0.27 0 0.4661 3.42 8 1.98 9 0.0052 0.25 0 0.0020 0.02 3 8.6 0.27 0 0.4935 3.94 9 2.10 9 0.0071 0.57 0 0.0013 0.01 3 7.7 0.27 0 0.4943 3.35 10 2.16 9 0.0073 0.59 0 0.0001 0.00 3 7.0 0.27 0 0.4902 3.11 11 2.25 5 0.0053 0.36 0 0.0001 0.00 4 8.9 0.27 0 0.7527 4.86 12 2.54 8 0.0079 0.56 0 0.0005 0.00 5 8.4 0.27 0 0.5645 3.61 13 2.55 10 0.0074 0.56 0 0.0010 0.01 5 9.1 0.28 0 0.5021 3.13 14 2.66 12 0.0076 0.50 0 0.0010 0.01 3 9.1 0.27 0 0.7495 4.03 15 2.71 10 0.0062 0.43 0 0.0011 0.01 6 10.0 0.40 0 0.4715 3.18 16 2.72 9 0.0077 0.57 0 0.0008 0.01 4 9.5 0.27 0 0.6402 4.40 17 2.74 12 0.0071 0.46 0 0.0000 0.00 4 10.5 0.27 0 0.6790 4.27 18 2.75 11 0.0080 0.56 0 0.0003 0.00 5 8.4 0.32 0 0.4169 3.37 19 2.88 8 0.0079 0.60 0 0.0021 0.02 5 9.0 0.36 0 0.5101 3.38 20 2.89 11 0.0105 0.76 0 0.0014 0.01 3 6.7 0.27 0 0.4654 3.63 Ave 2.30 8 0.0066 0.47 0 0.0007 0.01 4 8.4 0.29 0 0.5364 3.70 +/- 0.40 3 0.0016 0.13 0 0.0006 0.01 1 1.0 0.03 0 0.0999 0.49 Min 1.67 2 0.0030 0.19 0 0.0000 0.00 3 6.7 0.27 0 0.4169 3.11 Max 2.89 12 0.0105 0.76 0 0.0021 0.02 6 10.5 0.40 0 0.7527 4.86 Cut 0.10 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 142 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, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. 7482 of 7482 peaks, 7482 of 7482 assignments selected. Volume of 7482 peaks set. Calibration constant for peak list 1: 7.96E+06 Upper limit set for 7482 peaks. Distance bounds: All : 7482 100.0% Intraresidue, |i-j|=0 : 4240 56.7% Sequential, |i-j|=1 : 361 4.8% Short-range, |i-j|<=1 : 4601 61.5% Medium-range, 1<|i-j|<5: 178 2.4% Long-range, |i-j|>=5 : 15 0.2% Limit -2.99 A : 1113 14.9% Limit 3.00-3.99 A : 2490 33.3% Limit 4.00-4.99 A : 2241 30.0% Limit 5.00-5.99 A : 935 12.5% Limit 6.00- A : 703 9.4% Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. 2339 of 9821 peaks, 2339 of 9821 assignments selected. Volume of 2339 peaks set. Calibration constant for peak list 2: 6.21E+06 Upper limit set for 2339 peaks. Distance bounds: All : 2339 100.0% Intraresidue, |i-j|=0 : 800 34.2% Sequential, |i-j|=1 : 689 29.5% Short-range, |i-j|<=1 : 1489 63.7% Medium-range, 1<|i-j|<5: 202 8.6% Long-range, |i-j|>=5 : 6 0.3% Limit -2.99 A : 205 8.8% Limit 3.00-3.99 A : 872 37.3% Limit 4.00-4.99 A : 762 32.6% Limit 5.00-5.99 A : 302 12.9% Limit 6.00- A : 197 8.4% Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. 5987 of 15808 peaks, 5987 of 15808 assignments selected. Volume of 5987 peaks set. Calibration constant for peak list 3: 6.15E+06 Upper limit set for 5987 peaks. Distance bounds: All : 5987 100.0% Intraresidue, |i-j|=0 : 3585 59.9% Sequential, |i-j|=1 : 77 1.3% Short-range, |i-j|<=1 : 3662 61.2% Medium-range, 1<|i-j|<5: 141 2.4% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 853 14.2% Limit 3.00-3.99 A : 2033 34.0% Limit 4.00-4.99 A : 1702 28.4% Limit 5.00-5.99 A : 744 12.4% Limit 6.00- A : 655 10.9% 15808 of 15808 peaks, 15808 of 15808 assignments selected. 0 of 15808 peaks, 0 of 15808 assignments selected. Assignment of 15808 peaks deleted. 15808 of 15808 peaks, 15808 of 15808 assignments selected. Distance restraint file "cycle6.upl" read, 4810 upper limits, 6819 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 9272 upper limits, 9272 assignments. 7482 of 15808 peaks, 11337 of 23623 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 7482 peaks, 11046 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 7482 peaks, 4794 assignments. 2339 of 15808 peaks, 2884 of 23623 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 2339 peaks, 2763 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 2339 peaks, 1697 assignments. 5987 of 15808 peaks, 9402 of 23623 assignments selected. Peak list "aliabs-cycle7.peaks" written, 5987 peaks, 9084 assignments. Peak list "aliabs-cycle7-ref.peaks" written, 5987 peaks, 3804 assignments. 13303 upper limits added, 178/942 at lower/upper bound, average 4.44 A. 6875 duplicate distance restraints deleted. 2049 ambiguous distance restraints replaced by 3145 unambiguous ones. 3041 distance restraints deleted. Distance restraint file "cycle7.upl" written, 4483 upper limits, 4483 assignments. Distance bounds: All : 4483 100.0% Intraresidue, |i-j|=0 : 930 20.7% Sequential, |i-j|=1 : 1082 24.1% Short-range, |i-j|<=1 : 2012 44.9% Medium-range, 1<|i-j|<5: 1206 26.9% Long-range, |i-j|>=5 : 1265 28.2% Limit -2.99 A : 153 3.4% Limit 3.00-3.99 A : 1119 25.0% Limit 4.00-4.99 A : 1391 31.0% Limit 5.00-5.99 A : 1007 22.5% Limit 6.00- A : 812 18.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 35 s, f = 9.48227. Structure annealed in 35 s, f = 3.70268. Structure annealed in 35 s, f = 2.34043. Structure annealed in 34 s, f = 2.55414. Structure annealed in 36 s, f = 5.80544. Structure annealed in 35 s, f = 9.88642. Structure annealed in 35 s, f = 2.53427. Structure annealed in 35 s, f = 4.27359. Structure annealed in 35 s, f = 2.07172. Structure annealed in 35 s, f = 4.79954. Structure annealed in 35 s, f = 3.52930. Structure annealed in 35 s, f = 5.15533. Structure annealed in 35 s, f = 5.96971. Structure annealed in 35 s, f = 4.74535. Structure annealed in 35 s, f = 8.23017. Structure annealed in 35 s, f = 9.69446. Structure annealed in 35 s, f = 2.00275. Structure annealed in 35 s, f = 10.4143. Structure annealed in 34 s, f = 2.40435. Structure annealed in 35 s, f = 3.68409. Structure annealed in 35 s, f = 5.11084. Structure annealed in 35 s, f = 2.47277. Structure annealed in 34 s, f = 5.20261. Structure annealed in 35 s, f = 4.52728. Structure annealed in 35 s, f = 5.53439. Structure annealed in 35 s, f = 2.58976. Structure annealed in 36 s, f = 257.603. Structure annealed in 35 s, f = 2.78035. Structure annealed in 35 s, f = 2.44364. Structure annealed in 35 s, f = 12.0037. Structure annealed in 35 s, f = 6.32060. Structure annealed in 35 s, f = 5.84352. Structure annealed in 35 s, f = 3.04039. Structure annealed in 35 s, f = 3.71372. Structure annealed in 35 s, f = 9.33452. Structure annealed in 35 s, f = 9.96832. Structure annealed in 35 s, f = 6.35798. Structure annealed in 35 s, f = 3.94682. Structure annealed in 35 s, f = 3.99718. Structure annealed in 35 s, f = 8.91803. Structure annealed in 35 s, f = 10.4608. Structure annealed in 35 s, f = 10.8989. Structure annealed in 35 s, f = 12.4142. Structure annealed in 35 s, f = 5.58090. Structure annealed in 35 s, f = 1.55573. Structure annealed in 35 s, f = 5.64999. Structure annealed in 35 s, f = 8.27971. Structure annealed in 35 s, f = 3.02353. Structure annealed in 35 s, f = 15.9831. Structure annealed in 35 s, f = 8.94899. Structure annealed in 35 s, f = 11.6170. Structure annealed in 35 s, f = 3.75317. Structure annealed in 34 s, f = 3.64735. Structure annealed in 35 s, f = 7.03892. Structure annealed in 34 s, f = 5.62717. Structure annealed in 35 s, f = 4.88655. Structure annealed in 35 s, f = 10.3782. Structure annealed in 35 s, f = 15.0196. Structure annealed in 35 s, f = 8.29133. Structure annealed in 35 s, f = 3.04983. Structure annealed in 35 s, f = 12.6962. Structure annealed in 35 s, f = 5.37502. Structure annealed in 34 s, f = 3.96399. Structure annealed in 35 s, f = 7.59348. Structure annealed in 35 s, f = 2.31269. Structure annealed in 35 s, f = 2.52623. Structure annealed in 34 s, f = 3.24294. Structure annealed in 34 s, f = 6.32473. Structure annealed in 35 s, f = 4.15515. Structure annealed in 35 s, f = 7.30290. Structure annealed in 34 s, f = 3.29206. Structure annealed in 35 s, f = 1.76262. Structure annealed in 34 s, f = 4.40133. Structure annealed in 35 s, f = 5.59057. Structure annealed in 35 s, f = 6.11498. Structure annealed in 35 s, f = 2.59904. Structure annealed in 35 s, f = 9.67752. Structure annealed in 35 s, f = 11.7750. Structure annealed in 35 s, f = 2.34992. Structure annealed in 34 s, f = 1.73524. Structure annealed in 35 s, f = 7.41601. Structure annealed in 35 s, f = 5.71696. Structure annealed in 34 s, f = 12.3757. Structure annealed in 35 s, f = 6.73188. Structure annealed in 35 s, f = 7.12296. Structure annealed in 35 s, f = 2.11595. Structure annealed in 35 s, f = 6.13979. Structure annealed in 35 s, f = 3.89038. Structure annealed in 35 s, f = 13.1547. Structure annealed in 35 s, f = 10.1967. Structure annealed in 35 s, f = 12.2422. Structure annealed in 35 s, f = 11.3647. Structure annealed in 35 s, f = 10.6979. Structure annealed in 35 s, f = 2.82814. Structure annealed in 35 s, f = 7.92745. Structure annealed in 34 s, f = 3.23803. Structure annealed in 35 s, f = 3.98771. 100 structures finished in 77 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 1.56 2 0.0034 0.18 0 0.0000 0.00 4 7.8 0.27 0 0.4904 3.43 2 1.74 4 0.0045 0.17 0 0.0015 0.01 5 8.4 0.27 0 0.5536 4.01 3 1.76 7 0.0060 0.25 0 0.0005 0.00 3 7.8 0.27 0 0.4632 3.14 4 2.00 9 0.0059 0.33 0 0.0011 0.01 4 8.7 0.27 0 0.5871 4.15 5 2.07 12 0.0069 0.21 0 0.0002 0.00 4 8.9 0.27 0 0.5501 3.09 6 2.12 11 0.0078 0.43 0 0.0006 0.01 6 8.1 0.27 0 0.3902 3.36 7 2.31 18 0.0085 0.34 0 0.0053 0.05 3 9.1 0.27 0 0.5296 3.29 8 2.34 10 0.0084 0.40 0 0.0001 0.00 3 8.8 0.27 0 0.3829 2.90 9 2.35 8 0.0064 0.28 0 0.0028 0.02 4 9.7 0.27 0 0.7873 4.51 10 2.40 8 0.0074 0.34 0 0.0044 0.03 4 9.4 0.27 0 0.7804 4.34 11 2.44 13 0.0082 0.46 0 0.0022 0.01 6 10.0 0.27 0 0.5149 3.12 12 2.47 12 0.0093 0.40 0 0.0018 0.02 5 9.4 0.27 0 0.5805 3.76 13 2.53 16 0.0094 0.45 0 0.0004 0.00 4 9.5 0.27 0 0.5933 3.37 14 2.53 7 0.0079 0.43 0 0.0051 0.04 4 10.2 0.27 0 0.6546 4.28 15 2.55 16 0.0079 0.24 0 0.0040 0.03 4 10.0 0.29 0 0.5906 3.67 16 2.59 10 0.0086 0.36 0 0.0027 0.02 7 9.1 0.27 0 0.6095 3.54 17 2.60 15 0.0076 0.24 0 0.0051 0.04 5 10.9 0.27 0 0.5815 3.03 18 2.78 11 0.0097 0.62 0 0.0042 0.04 4 9.3 0.28 0 0.4702 3.47 19 2.83 12 0.0102 0.66 0 0.0000 0.00 5 9.5 0.27 0 0.5754 3.26 20 3.02 11 0.0100 0.51 0 0.0005 0.00 7 8.8 0.37 0 0.4659 3.60 Ave 2.35 11 0.0077 0.36 0 0.0021 0.02 5 9.2 0.28 0 0.5576 3.57 +/- 0.37 4 0.0017 0.13 0 0.0019 0.02 1 0.8 0.02 0 0.1024 0.46 Min 1.56 2 0.0034 0.17 0 0.0000 0.00 3 7.8 0.27 0 0.3829 2.90 Max 3.02 18 0.0102 0.66 0 0.0053 0.05 7 10.9 0.37 0 0.7873 4.51 Cut 0.10 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 136 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 39 - O ARG 35 added. Restraints for hydrogen bond H ASP 40 - O LYS 36 added. Restraints for hydrogen bond H ASP 41 - O GLU 37 added. Restraints for hydrogen bond H LEU 42 - O PHE 38 added. Restraints for hydrogen bond H PHE 43 - O LEU 39 added. Restraints for hydrogen bond H SER 44 - O ASP 40 added. Restraints for hydrogen bond H PHE 45 - O ASP 41 added. Restraints for hydrogen bond H MET 46 - O LEU 42 added. Restraints for hydrogen bond H GLN 47 - O PHE 43 added. Restraints for hydrogen bond H MET 59 - O GLN 62 added. Restraints for hydrogen bond H GLN 62 - O MET 59 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H TYR 70 - O LEU 66 added. Restraints for hydrogen bond H VAL 71 - O PHE 67 added. Restraints for hydrogen bond H LEU 72 - O MET 68 added. Restraints for hydrogen bond H VAL 73 - O LEU 69 added. Restraints for hydrogen bond H THR 74 - O TYR 70 added. Restraints for hydrogen bond H GLU 75 - O VAL 71 added. Restraints for hydrogen bond H VAL 82 - O GLY 78 added. Restraints for hydrogen bond H ILE 83 - O LEU 79 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 85 - O GLU 81 added. Restraints for hydrogen bond H THR 92 - O TRP 88 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H GLY 94 - O GLU 90 added. Restraints for hydrogen bond H THR 107 - O SER 103 added. Restraints for hydrogen bond H LEU 108 - O ALA 104 added. Restraints for hydrogen bond H GLN 111 - O THR 107 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Restraints for hydrogen bond H LYS 114 - O THR 110 added. Restraints for hydrogen bond H GLU 122 - O PRO 118 added. Restraints for hydrogen bond H LYS 123 - O TYR 119 added. Restraints for hydrogen bond H ALA 135 - O GLU 131 added. Restraints for hydrogen bond H ILE 136 - O LEU 132 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H SER 138 - O ALA 134 added. Restraints for hydrogen bond H ARG 140 - O ILE 136 added. Restraints for hydrogen bond H ARG 141 - O ASP 137 added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 4483 upper limits, 4483 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "cnoeabs.peaks" read, 7482 peaks, 4794 assignments. Chemical shift list "noec_sw.prot" read, 1422 chemical shifts. Peak list "nnoeabs.peaks" read, 2339 peaks, 1697 assignments. Chemical shift list "d2oc_sw.prot" read, 1162 chemical shifts. Peak list "aliabs.peaks" read, 5987 peaks, 3804 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 12 PRO HG2 HG3 0.5260 20 -------------------- as input 25 GLN HB2 HB3 0.4963 20 -------------------- as input 25 GLN HG2 HG3 2.4582 20 -------------------- as input 25 GLN HE21 HE22 1.5824 20 ******************** swapped 27 TYR HB2 HB3 1.0120 20 -------------------- as input 28 GLU HG2 HG3 0.9727 20 -------------------- as input 29 LEU HB2 HB3 1.1363 20 -------------------- as input 33 PRO HB2 HB3 1.0479 20 ******************** swapped 33 PRO HG2 HG3 0.4444 20 -------------------- as input 34 LYS HB2 HB3 0.8268 20 -------------------- as input 36 LYS HB2 HB3 2.3163 20 ******************** swapped 36 LYS HG2 HG3 1.0069 20 -------------------- as input 37 GLU HB2 HB3 1.6176 20 -------------------- as input 40 ASP HB2 HB3 1.5545 20 -------------------- as input 42 LEU HB2 HB3 0.2238 20 -------------------- as input 43 PHE HB2 HB3 1.0846 20 -------------------- as input 46 MET HB2 HB3 0.5247 20 ******************** swapped 46 MET HG2 HG3 1.5482 20 ******************** swapped 47 GLN HB2 HB3 2.1210 20 -------------------- as input 47 GLN HG2 HG3 6.8847 20 ******************** swapped 48 LYS HB2 HB3 2.4151 20 ******************** swapped 48 LYS HG2 HG3 0.3829 20 ******************** swapped 48 LYS HD2 HD3 0.4348 20 ******************** swapped 50 GLY HA2 HA3 0.5648 20 -------------------- as input 52 PRO HB2 HB3 2.6753 20 ******************** swapped 57 PRO HG2 HG3 0.8051 20 ******************** swapped 57 PRO HD2 HD3 1.2344 20 -------------------- as input 59 MET HB2 HB3 0.2903 20 ******************** swapped 59 MET HG2 HG3 0.9585 20 -------------------- as input 62 GLN HB2 HB3 0.2975 20 ******************** swapped 64 LEU HB2 HB3 2.0996 20 -------------------- as input 66 LEU QD1 QD2 31.1343 20 ******************** swapped 67 PHE HB2 HB3 2.1775 20 -------------------- as input 68 MET HB2 HB3 2.1747 20 ******************** swapped 68 MET HG2 HG3 3.0159 20 -------------------- as input 69 LEU HB2 HB3 1.1210 20 -------------------- as input 72 LEU HB2 HB3 1.6100 20 ******************** swapped 75 GLU HB2 HB3 3.4273 20 ******************** swapped 75 GLU HG2 HG3 1.7559 20 ******************** swapped 76 LYS HB2 HB3 1.5620 20 ******************** swapped 76 LYS HG2 HG3 6.2704 20 -------------------- as input 76 LYS HD2 HD3 0.9645 20 ******************** swapped 77 GLY HA2 HA3 2.1504 20 -------------------- as input 78 GLY HA2 HA3 1.4771 20 -------------------- as input 79 LEU HB2 HB3 3.3794 20 -------------------- as input 81 GLU HB2 HB3 1.6574 20 -------------------- as input 83 ILE HG12 HG13 1.2468 20 -------------------- as input 84 ASN HB2 HB3 0.9518 20 -------------------- as input 84 ASN HD21 HD22 2.2014 20 ******************** swapped 85 LYS HG2 HG3 0.8448 20 -------------------- as input 85 LYS HD2 HD3 0.8312 20 -------------------- as input 87 LEU HB2 HB3 2.5995 20 ******************** swapped 88 TRP HB2 HB3 2.2203 20 ******************** swapped 91 ILE HG12 HG13 2.8940 20 -------------------- as input 93 LYS HB2 HB3 0.5644 20 ******************** swapped 93 LYS HG2 HG3 0.2526 20 ******************** swapped 94 GLY HA2 HA3 1.6856 20 -------------------- as input 95 LEU HB2 HB3 0.9691 20 -------------------- as input 96 ASN HB2 HB3 1.2880 20 -------------------- as input 96 ASN HD21 HD22 2.6152 20 ******************** swapped 97 LEU HB2 HB3 4.2281 20 ******************** swapped 98 PRO HB2 HB3 0.2521 20 -------------------- as input 98 PRO HG2 HG3 3.5893 20 -------------------- as input 98 PRO HD2 HD3 2.4448 20 -------------------- as input 101 ILE HG12 HG13 2.5419 20 -------------------- as input 108 LEU HB2 HB3 0.2791 20 ******************** swapped 109 ARG HB2 HB3 0.7131 20 ******************** swapped 112 TYR HB2 HB3 1.2081 20 -------------------- as input 113 MET HB2 HB3 0.7634 20 ******************** swapped 113 MET HG2 HG3 1.8149 20 -------------------- as input 114 LYS HB2 HB3 1.3417 20 -------------------- as input 114 LYS HG2 HG3 0.6239 20 -------------------- as input 114 LYS HD2 HD3 0.9252 20 -------------------- as input 114 LYS HE2 HE3 0.5520 20 ******************** swapped 115 TYR HB2 HB3 3.1842 20 -------------------- as input 116 LEU HB2 HB3 1.4273 20 -------------------- as input 118 PRO HD2 HD3 0.4301 20 -------------------- as input 122 GLU HB2 HB3 1.0129 20 -------------------- as input 123 LYS HG2 HG3 1.0487 20 ******************** swapped 124 ARG HB2 HB3 1.2127 20 -------------------- as input 128 ASN HB2 HB3 2.0644 20 ******************** swapped 128 ASN HD21 HD22 1.8906 20 -------------------- as input 129 PRO HB2 HB3 1.2840 20 -------------------- as input 129 PRO HG2 HG3 1.0027 20 ******************** swapped 129 PRO HD2 HD3 2.6062 20 ******************** swapped 130 ASN HB2 HB3 0.9367 20 ******************** swapped 130 ASN HD21 HD22 0.3202 20 -------------------- as input 131 GLU HB2 HB3 3.7224 20 -------------------- as input 131 GLU HG2 HG3 3.1254 20 ******************** swapped 132 LEU HB2 HB3 0.9382 20 -------------------- as input 133 GLN HB2 HB3 2.3568 20 -------------------- as input 133 GLN HG2 HG3 5.8678 20 -------------------- as input 133 GLN HE21 HE22 2.5707 20 -------------------- as input 136 ILE HG12 HG13 2.1618 20 ******************** swapped 137 ASP HB2 HB3 3.0135 20 -------------------- as input 139 ASN HB2 HB3 3.1591 20 -------------------- as input 139 ASN HD21 HD22 1.1519 20 -------------------- as input 141 ARG HB2 HB3 0.7872 20 -------------------- as input 141 ARG HG2 HG3 0.4951 20 ******************** swapped 142 GLU HB2 HB3 0.4355 20 -------------------- as input 100 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "noec_sw-final.prot" written, 1422 chemical shifts. Chemical shift list "d2oc_sw-final.prot" written, 1162 chemical shifts. Macro file "finalstereo.cya" written, 121 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 106 - HZ PHE 106 3.90 4.26 4.26 Number of modified restraints: 4566 Distance restraint file "final.upl" written, 4486 upper limits, 4486 assignments. Distance bounds: All : 4566 100.0% Intraresidue, |i-j|=0 : 934 20.5% Sequential, |i-j|=1 : 1090 23.9% Short-range, |i-j|<=1 : 2024 44.3% Medium-range, 1<|i-j|<5: 1296 28.4% Long-range, |i-j|>=5 : 1246 27.3% Limit -2.99 A : 231 5.1% Limit 3.00-3.99 A : 1167 25.6% Limit 4.00-4.99 A : 1446 31.7% Limit 5.00-5.99 A : 1000 21.9% Limit 6.00- A : 722 15.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "noe.seq" read, 145 residues. 1 stereospecific assignment added. 5 stereospecific assignments added. 6 stereospecific assignments added. 9 stereospecific assignments added. Restraints for hydrogen bond H GLU 28 - O LYS 24 added. Restraints for hydrogen bond H PHE 38 - O LYS 34 added. Restraints for hydrogen bond H LEU 69 - O ASP 65 added. Restraints for hydrogen bond H ASN 84 - O VAL 80 added. Restraints for hydrogen bond H LYS 93 - O ARG 89 added. Restraints for hydrogen bond H ASP 137 - O GLN 133 added. Restraints for hydrogen bond H TYR 112 - O LEU 108 added. Structure annealed in 35 s, f = 1.55799. Structure annealed in 35 s, f = 3.84634. Structure annealed in 35 s, f = 5.98103. Structure annealed in 35 s, f = 2.53645. Structure annealed in 35 s, f = 3.67137. Structure annealed in 35 s, f = 1.89001. Structure annealed in 35 s, f = 4.77038. Structure annealed in 36 s, f = 4.44123. Structure annealed in 36 s, f = 2.30240. Structure annealed in 36 s, f = 2.23292. Structure annealed in 36 s, f = 1.68788. Structure annealed in 35 s, f = 1.23197. Structure annealed in 35 s, f = 1.90021. Structure annealed in 36 s, f = 1.30816. Structure annealed in 35 s, f = 3.91981. Structure annealed in 36 s, f = 3.41170. Structure annealed in 36 s, f = 4.78681. Structure annealed in 36 s, f = 2.05393. Structure annealed in 36 s, f = 10.0904. Structure annealed in 35 s, f = 3.14105. Structure annealed in 35 s, f = 5.74498. Structure annealed in 35 s, f = 1.43464. Structure annealed in 35 s, f = 2.66697. Structure annealed in 36 s, f = 3.57039. Structure annealed in 35 s, f = 2.67399. Structure annealed in 35 s, f = 2.90906. Structure annealed in 35 s, f = 2.16308. Structure annealed in 36 s, f = 1.67993. Structure annealed in 35 s, f = 2.39545. Structure annealed in 35 s, f = 5.01967. Structure annealed in 35 s, f = 2.74048. Structure annealed in 35 s, f = 4.11847. Structure annealed in 36 s, f = 2.36297. Structure annealed in 35 s, f = 4.94489. Structure annealed in 35 s, f = 1.97537. Structure annealed in 35 s, f = 2.03591. Structure annealed in 36 s, f = 1.87043. Structure annealed in 35 s, f = 3.62708. Structure annealed in 35 s, f = 4.51803. Structure annealed in 35 s, f = 1.21061. Structure annealed in 35 s, f = 2.21487. Structure annealed in 35 s, f = 1.45774. Structure annealed in 36 s, f = 5.00454. Structure annealed in 35 s, f = 2.56925. Structure annealed in 35 s, f = 4.28543. Structure annealed in 35 s, f = 6.45524. Structure annealed in 35 s, f = 5.48913. Structure annealed in 35 s, f = 2.92360. Structure annealed in 35 s, f = 1.54088. Structure annealed in 35 s, f = 5.80781. Structure annealed in 35 s, f = 4.17462. Structure annealed in 35 s, f = 1.32825. Structure annealed in 35 s, f = 1.21530. Structure annealed in 35 s, f = 4.61023. Structure annealed in 35 s, f = 8.57877. Structure annealed in 35 s, f = 2.77427. Structure annealed in 35 s, f = 2.23391. Structure annealed in 35 s, f = 4.37501. Structure annealed in 35 s, f = 1.39271. Structure annealed in 35 s, f = 1.56011. Structure annealed in 35 s, f = 1.30643. Structure annealed in 35 s, f = 12.0930. Structure annealed in 35 s, f = 2.09943. Structure annealed in 35 s, f = 1.75538. Structure annealed in 35 s, f = 2.48721. Structure annealed in 35 s, f = 1.89646. Structure annealed in 35 s, f = 3.14190. Structure annealed in 35 s, f = 1.39891. Structure annealed in 36 s, f = 3.61957. Structure annealed in 35 s, f = 1.76239. Structure annealed in 36 s, f = 5.10268. Structure annealed in 35 s, f = 1.75667. Structure annealed in 35 s, f = 1.74397. Structure annealed in 35 s, f = 2.52474. Structure annealed in 36 s, f = 2.80227. Structure annealed in 35 s, f = 2.23986. Structure annealed in 35 s, f = 5.46832. Structure annealed in 35 s, f = 4.27742. Structure annealed in 36 s, f = 2.19185. Structure annealed in 35 s, f = 1.67895. Structure annealed in 35 s, f = 4.60882. Structure annealed in 35 s, f = 1.40333. Structure annealed in 35 s, f = 1.28141. Structure annealed in 35 s, f = 6.74131. Structure annealed in 36 s, f = 3.28376. Structure annealed in 35 s, f = 1.82030. Structure annealed in 36 s, f = 1.24672. Structure annealed in 34 s, f = 2.74395. Structure annealed in 35 s, f = 5.26066. Structure annealed in 35 s, f = 1.70936. Structure annealed in 35 s, f = 1.75821. Structure annealed in 35 s, f = 3.79340. Structure annealed in 35 s, f = 2.42847. Structure annealed in 35 s, f = 2.70084. Structure annealed in 35 s, f = 2.26102. Structure annealed in 35 s, f = 2.89779. 100 structures finished in 79 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 1.21 1 0.0034 0.33 0 0.0004 0.00 3 5.7 0.27 0 0.3804 3.04 2 1.22 1 0.0036 0.34 0 0.0000 0.00 3 5.6 0.27 0 0.4067 3.33 3 1.23 1 0.0025 0.22 0 0.0000 0.00 3 6.0 0.27 0 0.3703 2.87 4 1.25 1 0.0022 0.10 0 0.0003 0.00 3 6.3 0.27 0 0.3899 3.26 5 1.28 1 0.0026 0.16 0 0.0000 0.00 4 6.3 0.27 0 0.3732 3.06 6 1.31 1 0.0036 0.34 0 0.0000 0.00 3 6.4 0.27 0 0.4177 3.43 7 1.31 3 0.0034 0.23 0 0.0000 0.00 3 6.1 0.27 0 0.3861 3.21 8 1.33 2 0.0040 0.33 0 0.0000 0.00 3 6.0 0.27 0 0.3689 2.99 9 1.39 1 0.0027 0.22 0 0.0000 0.00 4 6.9 0.27 0 0.3653 3.17 10 1.40 2 0.0026 0.14 0 0.0000 0.00 3 7.1 0.27 0 0.5531 4.52 11 1.40 2 0.0041 0.32 0 0.0000 0.00 3 6.7 0.27 0 0.3911 3.15 12 1.43 3 0.0047 0.38 0 0.0006 0.00 3 6.2 0.27 0 0.3824 2.96 13 1.46 4 0.0039 0.20 0 0.0002 0.00 3 7.3 0.27 0 0.4968 3.31 14 1.54 4 0.0041 0.22 0 0.0083 0.07 3 7.2 0.27 0 0.4100 3.30 15 1.56 4 0.0044 0.28 0 0.0002 0.00 3 7.4 0.27 0 0.4029 3.25 16 1.56 4 0.0038 0.19 0 0.0000 0.00 5 6.6 0.30 0 0.3523 2.81 17 1.68 3 0.0056 0.39 0 0.0003 0.00 3 7.0 0.27 0 0.5878 4.30 18 1.68 4 0.0063 0.37 0 0.0000 0.00 3 6.5 0.27 0 0.5387 4.25 19 1.69 5 0.0056 0.35 0 0.0012 0.01 3 7.2 0.27 0 0.6045 3.98 20 1.71 6 0.0043 0.20 0 0.0000 0.00 4 8.2 0.27 0 0.5442 3.43 Ave 1.43 3 0.0039 0.27 0 0.0006 0.01 3 6.6 0.27 0 0.4361 3.38 +/- 0.17 2 0.0011 0.09 0 0.0018 0.02 1 0.6 0.01 0 0.0811 0.48 Min 1.21 1 0.0022 0.10 0 0.0000 0.00 3 5.6 0.27 0 0.3523 2.81 Max 1.71 6 0.0063 0.39 0 0.0083 0.07 5 8.2 0.30 0 0.6045 4.52 Cut 0.10 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 109 17 1 0 2 105 21 1 0 3 103 23 1 0 4 101 25 1 0 5 101 25 1 0 6 106 20 1 0 7 105 21 1 0 8 106 20 1 0 9 108 18 1 0 10 105 21 1 0 11 102 24 1 0 12 101 25 1 0 13 101 24 2 0 14 104 22 1 0 15 103 23 1 0 16 104 22 1 0 17 103 22 1 1 (MET 11) 18 99 25 2 1 (MET 11) 19 108 18 1 0 20 103 23 1 0 all 81.8% 17.3% 0.9% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 105 s Total computation time: 385 s *** ERROR: Illegal command "~".