Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 0.31 3 0.0021 0.09 2 0.8 0.26 0 0.0010 0.01 0 0.1642 1.16 2 0.28 5 0.0022 0.09 2 0.8 0.26 0 0.0281 0.23 0 0.0810 0.63 3 0.30 4 0.0025 0.10 2 0.8 0.26 0 0.0212 0.18 0 0.0743 0.51 4 0.28 4 0.0022 0.09 2 0.9 0.26 0 0.0000 0.00 0 0.1153 0.77 5 0.32 3 0.0021 0.09 2 0.8 0.26 0 0.0039 0.03 0 0.0918 0.72 6 0.31 6 0.0027 0.09 2 0.8 0.26 0 0.0000 0.00 0 0.1269 0.78 7 0.31 3 0.0025 0.12 2 0.8 0.26 0 0.0000 0.00 0 0.0172 0.14 8 0.29 3 0.0025 0.12 2 0.8 0.26 0 0.0086 0.06 0 0.0252 0.14 9 0.34 3 0.0025 0.12 2 0.8 0.26 0 0.0026 0.02 0 0.1338 1.06 10 0.33 2 0.0022 0.09 2 0.9 0.26 0 0.0000 0.00 0 0.0593 0.35 11 0.31 6 0.0024 0.09 2 1.0 0.25 0 0.0102 0.09 0 0.1278 0.72 12 0.31 5 0.0023 0.09 1 1.0 0.26 0 0.0023 0.02 0 0.1833 1.52 13 0.33 3 0.0026 0.12 2 0.9 0.26 0 0.0000 0.00 0 0.1115 0.92 14 0.31 4 0.0029 0.12 1 0.8 0.26 0 0.0000 0.00 0 0.0295 0.18 15 0.35 4 0.0030 0.12 2 0.8 0.26 0 0.0000 0.00 0 0.1431 0.93 16 0.30 3 0.0026 0.12 2 0.9 0.26 0 0.0000 0.00 0 0.0212 0.13 17 0.37 5 0.0028 0.10 2 0.9 0.26 0 0.0000 0.00 0 0.1479 1.08 18 0.30 5 0.0029 0.12 2 0.9 0.26 0 0.0031 0.03 0 0.1642 1.12 19 0.32 4 0.0022 0.09 2 0.9 0.25 0 0.0000 0.00 0 0.1596 1.01 20 0.30 4 0.0027 0.09 2 0.9 0.25 0 0.0000 0.00 0 0.0654 0.50 Ave 0.31 4 0.0025 0.10 2 0.9 0.26 0 0.0040 0.03 0 0.1021 0.72 +/- 2.12E-02 1 0.0003 0.01 0 0.1 0.00 0 0.0075 0.06 0 0.0517 0.38 Min 0.28 2 0.0021 0.09 1 0.8 0.25 0 0.0000 0.00 0 0.0172 0.13 Max 0.37 6 0.0030 0.12 2 1.0 0.26 0 0.0281 0.23 0 0.1833 1.52 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LYS 42 - HG2 LYS 42 3.93 12 0.06 0.10 ++++++ +++ * ++ peak 676 Upper H LYS 42 - HG3 LYS 42 3.93 8 0.05 0.12 +++ *+++ + peak 676 Upper H LYS 42 - HD2 LYS 42 4.58 8 0.02 0.04 ++* ++++ + peak 677 Upper HA LYS 42 - HD3 LYS 42 4.40 12 0.04 0.08 ++++++ +*+ + ++ peak 2196 Upper HB2 LYS 42 - HD3 LYS 42 3.82 8 0.03 0.07 +*+ ++++ + peak 2198 Upper HB3 LYS 42 - HD2 LYS 42 3.95 10 0.02 0.04 ++*+++ + + ++ peak 2151 Upper HA THR 59 - QG2 THR 59 3.11 6 0.02 0.09 + + ++ + * peak 2916 VdW N ALA 31 - HD2 PRO 32 2.45 18 0.20 0.20 +++++++++++ + ++++*+ VdW CB ALA 31 - CD PRO 32 3.20 20 0.26 0.26 +++++++++++*++++++++ 7 violated distance restraints. 2 violated van der Waals restraints. 0 violated angle restraints. 0 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.988 +/- 0.002 (0.984..0.992, best in conformer 16) Q = rms(Dcalc-Dobs)/rms(Dobs): 14.987 +/- 1.062 % (12.702..17.198) Q normalized by tensor : 12.710 +/- 0.971 % (10.662..14.659) Alignment tensor magnitude : 13.292 +/- 0.154 Hz (12.905..13.512, best 13.478; input 13.478) Alignment tensor rhombicity : 0.257 +/- 0.013 (0.234..0.280, best 0.234; input 0.234) Orientation 2: Correlation coefficient : 0.977 +/- 0.003 (0.971..0.982, best in conformer 16) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.545 +/- 1.401 % (18.255..23.246) Q normalized by tensor : 16.013 +/- 1.248 % (14.099..18.956) Alignment tensor magnitude : -1.261 +/- 0.028 Hz (-1.191..-1.320, best -1.284; input -1.284) Alignment tensor rhombicity : 0.332 +/- 0.024 (0.287..0.378, best 0.287; input 0.287) Consensus secondary structure in 6 or more conformers: 1 5 10 15 20 25 30 35 40 45 50 55 60 65 69 5-turn : >5555< 4-turn : >>>>XXXXXXX<<<< >>>>XXXX<<<< >>>>XXXXXXXX<<<< 3-turn : >33< >>3<< >33< Summary : HHHHHHHHHHHHH HHHHHHHHHH3 HHHHHHHHHHHHHH Sequence : MGHHHHHHSHMSHTQVIELERKFSHQKYLSAPERAHLAKNLKLTETQVKIWFQNRRYKTKRKQLSSELG... 1 5 10 15 20 25 30 35 40 45 50 55 60 65 69 Split angles: mean1 mean2 dev # 1 5 10 15 20 PHI MET 11 -58.7 -146.4 4.9 2 + + CHI2 MET 11 86.1 161.0 7.6 10 + + +++ ++ +++ CHI21 ILE 17 173.2 -65.2 3.0 1 + CHI3 LYS 22 158.0 93.6 5.4 7 ++ + + + + + CHI1 HIS 25 -80.1 -174.2 8.5 4 + + ++ CHI1 TYR 28 -71.9 43.7 7.2 2 + + CHI1 HIS 36 175.2 -75.7 3.7 9 ++ +++ + ++ + CHI2 LYS 42 116.3 -85.8 1.6 8 +++ ++++ + CHI3 LYS 42 139.8 -162.4 1.0 8 +++ ++++ + CHI3 GLN 47 -118.9 133.3 4.8 1 + CHI2 ARG 55 62.0 -62.4 9.5 5 + + + ++ PSI LYS 60 -9.2 143.2 19.5 9 + +++++ + ++ PSI ARG 61 161.1 0.7 13.3 4 + + + + PSI GLN 63 175.0 34.5 12.5 5 + + + ++ 14 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 LEU 64 2 + . ....+. Residues in most favored regions : 84.9 % Residues in additionally allowed regions: 14.9 % (symbol: .) Residues in generously allowed regions : 0.2 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H SER 12 - OE1 GLN 15 10 ++ + +++ ++ + + H VAL 16 - O SER 12 20 ++++++++++++++++++++ H GLU 18 - O THR 14 12 ++ ++++ + ++++ + H GLU 20 - O VAL 16 19 ++++++++++++++++ +++ H ARG 21 - O ILE 17 20 ++++++++++++++++++++ H PHE 23 - O LEU 19 19 ++++++++++++++++ +++ H SER 24 - O GLU 20 20 ++++++++++++++++++++ H GLN 26 - O LYS 22 20 ++++++++++++++++++++ HE21 GLN 26 - O TYR 28 8 + +++ ++ + + H ARG 34 - O SER 30 20 ++++++++++++++++++++ H ALA 35 - O ALA 31 6 +++ + ++ H HIS 36 - O PRO 32 20 ++++++++++++++++++++ H LEU 37 - O GLU 33 18 +++++ ++++ +++++++++ H ALA 38 - O ARG 34 20 ++++++++++++++++++++ H LYS 39 - O ALA 35 20 ++++++++++++++++++++ H LEU 41 - O ALA 38 20 ++++++++++++++++++++ H LYS 42 - O LYS 39 18 ++++++++++ ++++++++ H LEU 43 - O ALA 38 20 ++++++++++++++++++++ H GLN 47 - OG1 THR 44 20 ++++++++++++++++++++ H VAL 48 - O THR 44 20 ++++++++++++++++++++ H LYS 49 - O GLU 45 8 + + ++ + + + + H ILE 50 - O THR 46 18 ++ ++++ ++++++++++++ H TRP 51 - O GLN 47 20 ++++++++++++++++++++ H PHE 52 - O VAL 48 19 ++++++++++ +++++++++ H GLN 53 - O LYS 49 20 ++++++++++++++++++++ H ASN 54 - O ILE 50 20 ++++++++++++++++++++ H ARG 55 - O TRP 51 20 ++++++++++++++++++++ H ARG 56 - O PHE 52 9 ++ + ++ + +++ H TYR 57 - O GLN 53 11 +++ +++ + +++ + H LYS 58 - O ASN 54 19 ++++++ +++++++++++++ H THR 59 - O ARG 55 15 ++ +++ +++++ ++ +++ 31 hydrogen bonds. RMSDs for residues 12..66: Average backbone RMSD to mean : 2.22 +/- 0.46 A (1.04..3.16 A; 20 structures) Average heavy atom RMSD to mean : 2.55 +/- 0.36 A (1.69..3.23 A; 20 structures)