Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 4.86 12 0.0020 0.09 12 7.0 0.65 0 0.0881 0.59 0 0.1437 0.86 2 4.89 15 0.0023 0.10 12 6.9 0.65 0 0.0917 0.51 0 0.1268 0.68 3 4.91 12 0.0018 0.09 12 7.2 0.65 0 0.0977 0.67 0 0.1159 0.85 4 4.85 12 0.0020 0.10 12 7.0 0.65 0 0.0819 0.55 0 0.1133 0.70 5 4.87 13 0.0020 0.10 12 7.0 0.65 0 0.0843 0.49 0 0.1424 1.03 6 4.89 12 0.0021 0.11 13 7.1 0.65 0 0.1156 0.85 0 0.1443 1.01 7 4.89 11 0.0019 0.10 12 7.1 0.65 0 0.1076 0.73 0 0.1195 0.81 8 4.84 12 0.0020 0.09 12 7.0 0.65 0 0.0814 0.51 0 0.1444 0.84 9 4.87 12 0.0020 0.10 13 7.1 0.65 0 0.1067 0.79 0 0.1486 0.98 10 4.88 12 0.0020 0.10 12 7.2 0.65 0 0.1089 0.79 0 0.1321 0.77 11 4.88 9 0.0019 0.10 12 7.0 0.65 0 0.0918 0.67 0 0.1438 0.83 12 4.96 16 0.0028 0.16 12 7.1 0.65 0 0.1123 0.69 0 0.1626 0.95 13 4.86 12 0.0020 0.10 12 7.0 0.65 0 0.1019 0.63 0 0.1508 0.97 14 4.89 12 0.0020 0.09 12 7.0 0.65 0 0.0992 0.69 0 0.1460 1.17 15 4.91 13 0.0022 0.11 12 7.3 0.65 0 0.1061 0.62 0 0.1334 0.98 16 4.94 10 0.0020 0.10 12 7.3 0.65 0 0.1281 0.95 0 0.2250 1.18 17 4.89 14 0.0021 0.10 12 7.2 0.65 0 0.1200 0.72 0 0.1032 0.73 18 4.95 11 0.0018 0.09 12 7.2 0.65 0 0.1214 0.85 0 0.1435 0.84 19 4.92 10 0.0019 0.09 12 7.0 0.65 0 0.1001 0.66 0 0.2075 1.53 20 4.92 11 0.0029 0.17 12 7.1 0.65 0 0.0978 0.58 0 0.1527 1.02 Ave 4.89 12 0.0021 0.10 12 7.1 0.65 0 0.1021 0.68 0 0.1450 0.94 +/- 3.27E-02 2 0.0003 0.02 0 0.1 0.00 0 0.0130 0.12 0 0.0280 0.19 Min 4.84 9 0.0018 0.09 12 6.9 0.65 0 0.0814 0.49 0 0.1032 0.68 Max 4.96 16 0.0029 0.17 13 7.3 0.65 0 0.1281 0.95 0 0.2250 1.53 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD PHE 34 - QG2 ILE 37 4.39 20 0.03 0.04 ++++*+++++++++++++++ peak 5302 Upper QG2 ILE 37 - HZ PHE 70 4.16 16 0.02 0.03 +++++ + ++++++ *+++ peak 4777 Upper QD1 ILE 37 - QB ALA 78 3.00 20 0.03 0.04 +++++++++++*++++++++ peak 7158 Upper HG12 ILE 40 - H LYS 41 4.36 11 0.02 0.03 *++++ ++ + + + + peak 4159 Upper HA LYS 41 - HB THR 42 4.19 20 0.04 0.05 +*++++++++++++++++++ peak 5500 Upper HB2 LYS 41 - HB THR 42 6.20 20 0.04 0.05 ++++++++++++++++*+++ peak 7084 Upper HB2 LYS 41 - HA ASP 71 4.23 20 0.03 0.03 +++++++++++++++++*++ peak 5476 Upper QG2 THR 42 - QG LYS 44 4.27 10 0.02 0.03 + +*++ ++ ++ + peak 5492 Upper HA PRO 74 - HG3 LYS 77 5.32 6 0.02 0.02 ++ * ++ + peak 6332 Upper HA ILE 80 - HB2 PHE 83 3.92 20 0.04 0.05 ++++++++++++++*+++++ peak 4491 Upper QG2 ILE 80 - HB3 ASP 84 4.05 6 0.01 0.03 + + + + + * peak 6518 Upper HA TRP 82 - QE PHE 83 6.20 20 0.10 0.11 ++++++++++++++*+++++ peak 6560 VdW HA ASP 72 - CD PRO 73 2.60 20 0.27 0.28 +++++++*++++++++++++ VdW C ASP 72 - CD PRO 74 3.10 20 0.22 0.22 ++++++++++++++*+++++ VdW C ASP 72 - HD2 PRO 74 2.50 20 0.58 0.58 ++++++++++++++*+++++ VdW N PRO 73 - CD PRO 74 3.05 20 0.62 0.62 ++++++++++++++*+++++ VdW N PRO 73 - HD2 PRO 74 2.45 20 0.65 0.65 ++++++++++++++*+++++ VdW CD PRO 73 - CD PRO 74 3.20 20 0.52 0.52 +++++*++++++++++++++ VdW CD PRO 73 - HD2 PRO 74 2.60 20 0.35 0.35 +++++*++++++++++++++ VdW CD PRO 73 - HD3 PRO 74 2.60 20 0.28 0.28 ++++++++++++++*+++++ VdW CG PRO 73 - CD PRO 74 3.20 20 0.24 0.24 +++++*++++++++++++++ VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.35 0.36 +++++*++++++++++++++ VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.44 0.44 +++++*++++++++++++++ VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.25 0.25 +++++*++++++++++++++ 12 violated distance restraints. 12 violated van der Waals restraints. 0 violated angle restraints. 0 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.965 +/- 0.001 (0.961..0.968, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 26.892 +/- 0.500 % (25.910..28.057) Q normalized by tensor : 20.294 +/- 0.548 % (19.242..21.255) Alignment tensor magnitude : 9.047 +/- 0.107 Hz (8.846..9.261, best 9.046; input 9.046) Alignment tensor rhombicity : 0.395 +/- 0.013 (0.365..0.420, best 0.390; input 0.390) Orientation 2: Correlation coefficient : 0.957 +/- 0.001 (0.953..0.960, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.054 +/- 0.462 % (28.169..30.177) Q normalized by tensor : 20.950 +/- 0.453 % (19.973..21.930) Alignment tensor magnitude : -8.580 +/- 0.105 Hz (-8.414..-8.756, best -8.728; input -8.728) Alignment tensor rhombicity : 0.453 +/- 0.012 (0.429..0.468, best 0.451; input 0.451) Consensus secondary structure in 6 or more conformers: 1 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 99 Sheet : AAAAA B C C AAAAA AAAAAAAAB D D AAAA Bridge2 : BBBB C--CCCC Bridge1 : AAAAA D E E CCCCC AAAAAD F F BBBB 4-turn : >>>>X<<>>>XXXXX<<<< 3-turn : >>3<< >33< Summary : BBBBB HHHHHHH333 b b b BBBBB BBBBBBBBb HHHHHHHHHHH b b BBBB Sequence : MGHHHHHHSHSDNNTIFVQGLGENVTIESVADYFKQIGIIKTNKKTGQPMINLYTDRETGKLKGEATVSFDDPPSAKAAIDWFDGKEFSGNPIKVSFAT... 1 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 99 Split angles: mean1 mean2 dev # 1 5 10 15 20 CHI2 ASN 14 -80.4 69.4 17.9 8 ++ + + ++ ++ CHI1 GLU 23 56.7 -54.3 3.1 8 + + + +++ ++ CHI1 ASN 24 -153.3 -66.2 8.5 10 +++ ++ + + + ++ CHI2 ASN 24 -82.2 98.0 24.4 10 + + + + + + ++ ++ CHI3 LYS 35 -72.9 -176.4 9.6 7 ++ + ++ ++ CHI4 LYS 41 156.2 63.7 3.9 8 + ++ ++ ++ + CHI2 LYS 44 -87.8 89.3 1.5 8 ++ + + + ++ + CHI1 ASP 56 -155.3 -85.3 3.2 8 + ++ + + + ++ CHI1 GLU 58 -51.0 55.3 4.5 9 + + + ++ + + + + CHI3 LYS 61 -79.3 -160.4 5.9 5 + + +++ CHI3 LYS 63 86.2 145.7 2.8 1 + CHI2 GLU 65 173.2 80.3 7.4 5 + ++ + + PSI PHE 88 -59.5 125.1 6.6 4 + + ++ PHI SER 89 -116.6 64.4 6.6 4 + + ++ CHI1 SER 89 -165.3 -83.6 8.3 4 + + + + CHI1 ASN 91 -30.3 53.2 4.9 6 + + + ++ + CHI2 ASN 91 -66.5 51.4 8.0 6 + + + ++ + CHI1 THR 99 53.1 173.9 6.0 9 ++ + + + + +++ 18 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 Residues in most favored regions : 83.2 % Residues in additionally allowed regions: 16.8 % (symbol: .) Residues in generously allowed regions : 0.0 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 HD22 ASN 13 - O ALA 98 12 + + +++ ++ +++++ H ILE 16 - O VAL 68 10 + + ++ + +++++ H PHE 17 - O SER 96 20 ++++++++++++++++++++ H VAL 18 - O ALA 66 20 ++++++++++++++++++++ H GLN 19 - O LYS 94 11 ++ ++ + + +++++ H LEU 21 - O GLY 64 20 ++++++++++++++++++++ H VAL 30 - O THR 26 16 +++ ++++++ +++++ ++ H ALA 31 - O ILE 27 20 ++++++++++++++++++++ H ASP 32 - O GLU 28 20 ++++++++++++++++++++ H PHE 34 - O VAL 30 20 ++++++++++++++++++++ HE21 GLN 36 - O TYR 33 18 +++++++++ + ++++++++ H ILE 37 - O PHE 34 20 ++++++++++++++++++++ H LYS 41 - O SER 69 20 ++++++++++++++++++++ H ASN 43 - O GLN 48 20 ++++++++++++++++++++ H LYS 44 - OD1 ASN 43 15 +++++++ ++ + +++++ H ASN 52 - O THR 67 20 ++++++++++++++++++++ H TYR 54 - O GLU 65 20 ++++++++++++++++++++ H ASP 56 - O LYS 61 20 ++++++++++++++++++++ H ARG 57 - OD2 ASP 56 6 + ++ + + + H THR 59 - OD1 ASP 56 6 + + + + + + H LYS 61 - OG1 THR 59 16 +++++++++ ++ +++++ H LYS 63 - O TYR 54 14 ++ ++ +++++ + ++++ H ALA 66 - O VAL 18 13 + + + +++ +++++++ H THR 67 - O ASN 52 20 ++++++++++++++++++++ H VAL 68 - O ILE 16 20 ++++++++++++++++++++ H SER 69 - O MET 50 20 ++++++++++++++++++++ H PHE 70 - O ASN 14 20 ++++++++++++++++++++ H ASP 71 - O ILE 39 20 ++++++++++++++++++++ H LYS 77 - O PRO 73 10 + +++ + ++ ++ + H ALA 79 - O SER 75 20 ++++++++++++++++++++ H TRP 82 - O ALA 78 20 ++++++++++++++++++++ H PHE 83 - O ALA 79 20 ++++++++++++++++++++ H LYS 86 - O PHE 83 20 ++++++++++++++++++++ H ILE 93 - O LYS 86 16 +++++++++++ ++ + ++ H LYS 94 - O GLN 19 8 + +++ + + ++ H SER 96 - O PHE 17 20 ++++++++++++++++++++ H ALA 98 - O THR 15 18 +++++++++++ ++++++ + 37 hydrogen bonds. RMSDs for residues 12..96: Average backbone RMSD to mean : 0.23 +/- 0.07 A (0.13..0.36 A; 20 structures) Average heavy atom RMSD to mean : 0.57 +/- 0.06 A (0.49..0.71 A; 20 structures)