Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 2.91 2 0.0031 0.11 0 4.3 0.13 0 0.2522 2.34 9 0.1694 0.99 2 3.41 2 0.0028 0.12 0 4.6 0.14 0 0.2979 2.88 7 0.1330 0.88 3 2.65 2 0.0030 0.17 0 4.1 0.20 0 0.2180 2.09 9 0.1452 1.13 4 2.69 2 0.0030 0.22 0 3.2 0.13 0 0.2346 2.20 9 0.1196 0.85 5 3.23 3 0.0034 0.19 0 4.4 0.16 0 0.2868 2.71 7 0.1662 1.22 6 3.00 4 0.0035 0.18 0 4.0 0.14 0 0.2308 2.14 14 0.1546 1.13 7 3.39 2 0.0027 0.12 0 5.0 0.14 0 0.2806 2.74 11 0.1668 1.18 8 2.88 6 0.0050 0.29 0 4.9 0.16 0 0.2747 2.54 10 0.1452 1.09 9 2.93 3 0.0030 0.14 0 4.2 0.13 0 0.2678 2.58 11 0.1358 0.98 10 3.15 4 0.0038 0.20 0 4.4 0.13 0 0.2933 2.79 10 0.1548 1.17 11 2.62 2 0.0035 0.26 2 4.2 0.27 0 0.2869 2.34 10 0.1393 0.95 12 3.24 3 0.0031 0.18 0 4.0 0.15 0 0.2338 2.19 14 0.1778 1.35 13 2.34 2 0.0029 0.18 0 3.8 0.13 0 0.2364 2.10 9 0.1391 1.00 14 3.17 2 0.0030 0.18 0 4.0 0.13 0 0.2858 2.75 10 0.1294 1.01 15 2.91 3 0.0026 0.11 0 4.0 0.14 0 0.2164 2.05 9 0.1581 1.04 16 3.06 2 0.0036 0.23 1 3.7 0.28 0 0.2083 2.02 13 0.1481 0.92 17 2.52 2 0.0028 0.17 0 4.1 0.13 0 0.2274 2.18 9 0.1470 0.99 18 3.76 2 0.0027 0.12 1 4.6 0.23 0 0.2992 2.99 12 0.1811 1.33 19 2.81 5 0.0041 0.18 0 4.6 0.15 0 0.3009 2.86 11 0.1694 1.29 20 3.64 1 0.0025 0.12 1 5.2 0.27 0 0.3108 2.95 7 0.1135 0.86 21 3.49 5 0.0038 0.12 0 5.0 0.14 0 0.3193 2.97 10 0.1667 1.03 22 3.79 7 0.0053 0.25 0 5.0 0.15 0 0.2098 1.97 8 0.1363 0.94 23 3.39 3 0.0028 0.13 0 4.9 0.13 0 0.2813 2.71 8 0.1214 0.92 24 3.28 3 0.0032 0.18 0 4.6 0.13 0 0.2142 2.01 9 0.1380 0.85 25 3.32 5 0.0032 0.12 0 4.8 0.18 0 0.3323 3.23 9 0.1606 1.13 26 3.39 7 0.0048 0.20 1 5.2 0.24 0 0.2419 2.11 7 0.1390 1.02 27 2.85 3 0.0037 0.20 0 4.6 0.16 0 0.2935 2.82 8 0.1278 1.01 28 2.86 4 0.0035 0.18 0 4.0 0.18 0 0.2383 2.16 10 0.1486 1.16 29 3.35 3 0.0032 0.12 2 6.0 0.27 0 0.3195 3.06 14 0.1477 0.92 30 3.26 1 0.0022 0.11 0 4.5 0.20 0 0.2482 2.25 10 0.1486 1.01 31 3.39 2 0.0028 0.17 0 4.6 0.14 0 0.2864 2.72 9 0.1628 1.04 32 3.77 2 0.0023 0.11 3 5.0 0.54 0 0.1935 1.87 8 0.1337 0.90 33 3.50 6 0.0047 0.18 0 5.9 0.16 0 0.3516 3.25 7 0.1557 1.08 34 2.22 3 0.0033 0.18 0 3.8 0.13 0 0.2125 1.97 7 0.1433 0.97 35 3.44 4 0.0039 0.18 1 5.4 0.23 0 0.3467 3.24 8 0.1464 0.94 36 3.22 3 0.0033 0.18 0 4.0 0.13 0 0.2453 2.25 10 0.1350 0.86 37 3.73 3 0.0034 0.12 2 6.2 0.23 0 0.3293 3.23 13 0.1588 1.12 38 3.12 4 0.0036 0.16 0 4.2 0.13 0 0.1792 1.93 7 0.1441 1.19 39 2.65 2 0.0025 0.11 0 4.0 0.14 0 0.2519 2.38 9 0.1781 1.10 40 2.80 3 0.0030 0.13 0 3.6 0.13 0 0.2399 2.29 11 0.1301 0.94 Ave 3.13 3 0.0033 0.17 0 4.5 0.18 0 0.2644 2.50 10 0.1479 1.04 +/- 0.39 1 0.0007 0.04 1 0.6 0.07 0 0.0434 0.42 2 0.0163 0.13 Min 2.22 1 0.0022 0.11 0 3.2 0.13 0 0.1792 1.87 7 0.1135 0.85 Max 3.79 7 0.0053 0.29 3 6.2 0.54 0 0.3516 3.25 14 0.1811 1.35 Cut 0.10 0.20 5.00 0.20 Constraints violated in 13 or more structures: # mean max. 1 5 10 15 20 25 30 35 40 Upper H LYS 16 - HB2 LYS 16 3.47 38 0.11 0.13 +++++++++++++++ ++++ ++++++++++++++*++++ peak 455 Ori 1 H ASN 8 - N ASN 8 -4.64 27 0.29 0.59 +*++ + +++ +++++ + + +++ +++ ++ ++ ++ Ori 2 H ASN 10 - N ASN 10 9.69 14 0.18 0.51 + ++ +*+ + ++ +++ + + Ori 1 H ASN 10 - N ASN 10 2.34 40 0.85 1.22 ++++*+++++++++++++++++++++++++++++++++++ Ori 2 H GLU 21 - N GLU 21 -8.42 40 0.97 1.35 +++++++++++*++++++++++++++++++++++++++++ Ori 1 H VAL 32 - N VAL 32 0.70 14 0.25 1.10 + + +++ + ++ + + ++ *+ Ori 1 H MET 42 - N MET 42 8.58 13 0.12 0.55 + ++ ++ + + * + + +++ Ori 1 H SER 58 - N SER 58 -2.21 34 0.62 1.13 ++++++++ +++++++++ +++* +++++++++++ ++ Ori 1 H GLU 98 - N GLU 98 9.80 14 0.15 0.42 ++* + + ++++ +++ ++ Ori 1 H ASP 109 - N ASP 109 -1.13 15 0.18 0.94 +++ + + + ++ * ++ + + + + Ori 2 H ALA 124 - N ALA 124 -16.18 40 0.58 0.82 +++++++++++++++++++++*++++++++++++++++++ 1 violated distance restraint. 0 violated van der Waals restraints. 0 violated angle restraints. 10 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.974 +/- 0.001 (0.970..0.976, best in conformer 38) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.115 +/- 0.456 % (19.348..21.239) Q normalized by tensor : 18.220 +/- 0.468 % (17.772..19.410) Alignment tensor magnitude : 6.541 +/- 0.054 Hz (6.422..6.667, best 6.499; input 6.499) Alignment tensor rhombicity : 0.522 +/- 0.020 (0.484..0.554, best 0.499; input 0.499) Orientation 2: Correlation coefficient : 0.974 +/- 0.001 (0.970..0.977, best in conformer 14) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.345 +/- 0.544 % (20.104..22.659) Q normalized by tensor : 17.986 +/- 0.512 % (16.772..19.462) Alignment tensor magnitude : -6.747 +/- 0.061 Hz (-6.659..-6.919, best -6.845; input -6.845) Alignment tensor rhombicity : 0.300 +/- 0.018 (0.261..0.343, best 0.278; input 0.278) Consensus secondary structure in 13 or more conformers: 1 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 134 Sheet : AAAAA AAAAA AAAAA AAAAAA AAAAA Bridge2 : bbbbb ccccc ddddd Bridge1 : aaaaa ccccc aaaaa bbbbb ddddd 5-turn : >5555< >5555< >5555< 4-turn : >>>>XXXXXX<<<< >>>>XXXXXXX<<<< >>>>XXXXXXXX<<<< >>>>XX4>>X>XXXXXXXXXXX<<<< 3-turn : >33< >33< >>3<< >33< >33<>33< >33< >33< >>3<< Summary : BBBBB HHHHHHHHHHHH33 BBBBB HHHHHHHHHHHHH BBBBB HHHHHHHHHHHHHH BBBBBB HHHHHHHHHHHH BBBBB HHHHHHHHHHHHHHHHH Sequence : MKILILINTNNDELIKKIKKEVENQGYQVRDVNDSDELKKEMKKLAEEKNFEKILIISNDKQLLKEMLELISKLGYKVFLLLQDQDENELEEFKRKIESQGYEVRKVTDDEEALKIVREFMQKAGSLEHHHHHH... 1 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 134 Split angles: mean1 mean2 dev # 1 5 10 15 20 25 30 35 40 CHI2 LEU 4 89.8 152.5 3.0 15 + + ++ + + +++ + + +++ + CHI1 GLU 13 -62.1 79.0 10.0 4 + + + + CHI2 LYS 16 89.7 -145.5 15.1 12 + + + ++++ ++++ + CHI3 LYS 16 90.7 -78.4 10.5 12 + + + ++++ ++++ + CHI3 LYS 17 84.5 150.4 4.6 15 + ++ + +++ + + + + + ++ + CHI1 GLU 23 170.9 -85.7 8.3 5 ++ ++ + CHI2 GLN 25 -84.1 86.3 3.8 3 + + + CHI3 GLN 25 -106.3 106.4 2.8 3 + + + CHI3 LYS 39 72.2 -66.3 7.0 14 ++ ++ + + + ++++ + ++ CHI3 LYS 40 -73.9 60.7 7.0 14 + ++ +++ ++ + + + + + + CHI1 GLU 41 -73.8 75.6 10.1 12 + + + + + ++ + + + ++ CHI3 MET 42 -52.1 119.7 9.2 15 + ++ ++ + + ++ + ++ + + + CHI2 GLU 47 -152.6 -89.5 3.7 8 + + + + ++ + + CHI1 LYS 53 -70.1 42.8 12.3 9 ++ ++ + + + + + CHI1 ASN 59 -66.7 -157.3 9.9 15 + + ++ ++ ++++ + + + + + CHI1 ASP 60 -80.1 -153.4 6.7 12 + ++ + + + ++ ++ + + CHI1 LYS 61 66.3 -52.5 8.4 16 + ++ + + ++ ++ ++ + + + ++ CHI1 LYS 65 -74.9 -160.9 9.0 17 ++ + + ++ ++ + + ++ + +++ + CHI2 GLU 66 64.7 149.7 2.4 2 + + CHI1 GLU 69 -59.8 80.6 4.1 5 + + + + + CHI2 GLU 69 -156.7 -80.7 9.4 15 ++++ ++ + + +++ + + + + CHI1 LYS 73 -34.5 91.5 1.1 8 + ++ + + + + + CHI2 LYS 73 -57.5 90.1 15.2 8 + ++ + + + + + CHI2 LYS 77 80.8 -77.4 13.0 12 + + + + +++ +++ ++ CHI2 GLN 83 -149.7 -91.1 0.3 8 ++ + + + + + + CHI1 ASP 84 -156.1 -87.1 4.8 10 + ++ + + + ++ ++ CHI2 PHE 93 96.5 44.8 5.4 10 + + +++ + + + ++ CHI2 GLN 100 -163.8 -85.0 8.8 12 ++++ + + +++ +++ PSI GLY 101 -12.3 52.7 2.9 3 + + + PHI TYR 102 -75.5 -148.7 2.3 3 + + + PSI THR 108 -26.8 45.8 2.5 1 + PHI ASP 109 -89.2 -174.8 2.3 1 + CHI1 ASP 109 -154.6 -87.0 3.5 17 ++ ++ + ++ +++++ +++ + + CHI1 GLU 111 -84.5 -155.1 5.2 11 + ++ + + + + + ++ + CHI1 ARG 118 62.0 -59.3 5.9 18 ++ + + + +++++ ++ + + + ++ + CHI2 GLU 119 -173.2 -76.5 11.4 19 + + + ++++ ++ ++ ++++ + +++ CHI3 MET 121 -54.4 44.4 4.7 7 + + + + + + + 37 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 25 30 35 40 ASN 50 1 . . ... . .. . . *. Residues in most favored regions : 91.8 % Residues in additionally allowed regions: 8.1 % (symbol: .) Residues in generously allowed regions : 0.0 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 25 30 35 40 H LEU 6 - O PHE 79 40 ++++++++++++++++++++++++++++++++++++++++ H ASN 8 - O LEU 81 40 ++++++++++++++++++++++++++++++++++++++++ H ASN 11 - OG1 THR 9 38 ++++++ ++++++++++ ++++++++++++++++++++++ H ILE 15 - O ASN 11 14 ++ ++ + ++ + + + +++ + H LYS 16 - O ASP 12 34 +++ +++++++++++++++ ++++ + ++++++++ +++ H LYS 17 - O GLU 13 30 ++++++ ++++ ++ ++++ ++++++ + +++++++ H ILE 18 - O LEU 14 40 ++++++++++++++++++++++++++++++++++++++++ H LYS 19 - O ILE 15 39 +++++++++++++++ ++++++++++++++++++++++++ H LYS 20 - O LYS 17 19 + ++++ +++ + + + + + + + + + ++ H VAL 22 - O ILE 18 40 ++++++++++++++++++++++++++++++++++++++++ H ASN 24 - O LYS 20 29 ++ ++ ++++ +++++++ +++++++ + + +++++ H GLN 25 - O VAL 22 36 ++++++++++++ +++++++++++++++ +++ + +++++ HE21 GLN 25 - O ASN 24 34 +++++++++++ ++++++++++++++ ++++ +++++ H GLN 28 - O LYS 53 37 +++++++++++++++++ ++++++++++ ++++++++++ H ARG 30 - O LEU 55 40 ++++++++++++++++++++++++++++++++++++++++ H VAL 32 - O ILE 57 37 +++++++++++++++++++++ + +++++++++++++++ H LEU 38 - O ASP 34 40 ++++++++++++++++++++++++++++++++++++++++ H LYS 39 - O SER 35 40 ++++++++++++++++++++++++++++++++++++++++ H GLU 41 - O GLU 37 40 ++++++++++++++++++++++++++++++++++++++++ H MET 42 - O LEU 38 40 ++++++++++++++++++++++++++++++++++++++++ H LYS 43 - O LYS 39 25 ++++ +++++++ + + + ++ + + ++++ +++ H ALA 46 - O MET 42 29 + + ++ +++++ ++++++++ + ++ ++ ++++ +++ H GLU 47 - O LYS 43 23 +++ + +++ + ++ + +++ + + + +++++ + H GLU 48 - O LYS 44 17 ++++ ++ +++ + + + + + + ++ H GLU 48 - O LEU 45 15 + + ++ ++ + + + ++ + + + + H ILE 56 - O ILE 5 33 ++++++ + +++++++++ + ++++++++++++++++ H LEU 64 - O ASP 60 13 + ++ + ++ + + +++ ++ H LYS 65 - O LYS 61 40 ++++++++++++++++++++++++++++++++++++++++ H GLU 66 - O GLN 62 37 + ++++++++++++++++++ +++++++++ +++++++++ H MET 67 - O LEU 63 40 ++++++++++++++++++++++++++++++++++++++++ H LEU 68 - O LEU 64 40 ++++++++++++++++++++++++++++++++++++++++ H ILE 71 - O MET 67 40 ++++++++++++++++++++++++++++++++++++++++ H SER 72 - O LEU 68 40 ++++++++++++++++++++++++++++++++++++++++ H GLY 75 - O ILE 71 39 ++++++++++++++++++++++++++ +++++++++++++ H LEU 82 - O ARG 105 38 +++++++++++++++++ +++++++ ++++++++++++++ H ASP 84 - O VAL 107 39 +++++++++++++++++++++ ++++++++++++++++++ H LEU 90 - O ASP 86 40 ++++++++++++++++++++++++++++++++++++++++ H GLU 91 - O GLU 87 39 ++++++++++++++ +++++++++++++++++++++++++ H LYS 94 - O LEU 90 40 ++++++++++++++++++++++++++++++++++++++++ H ARG 95 - O GLU 91 40 ++++++++++++++++++++++++++++++++++++++++ H ILE 97 - O LYS 94 21 + ++ ++++ ++++ + + + ++ +++ ++ H GLU 98 - O LYS 94 40 ++++++++++++++++++++++++++++++++++++++++ H SER 99 - O ARG 95 37 ++++++ +++++++++++++++++++++++++++++ ++ H ALA 113 - O ASP 109 37 + ++++++ ++++++++++++++++++ ++++++++++++ H ILE 116 - O GLU 112 16 ++ + ++ + ++++ + ++ + ++ H ARG 118 - O LEU 114 26 +++++++++++ + ++ + +++++++ + ++ + H MET 121 - O VAL 117 36 + + +++++++++++++ +++++++++++++ ++++++++ H GLN 122 - O ARG 118 36 ++++++ + ++++++++++++++ ++++++ +++++++++ H LYS 123 - O GLU 119 40 ++++++++++++++++++++++++++++++++++++++++ H ALA 124 - O PHE 120 40 ++++++++++++++++++++++++++++++++++++++++ H GLY 125 - O GLN 122 24 ++ +++ + + +++++++ ++ + +++ + + ++ H SER 126 - O LYS 123 39 +++++++++ ++++++++++++++++++++++++++++++ H GLU 128 - O ALA 124 39 ++++++++++++++++++++++++++++ +++++++++++ 53 hydrogen bonds. RMSDs for residues 2..126: Average backbone RMSD to mean : 0.35 +/- 0.10 A (0.24..0.72 A; 40 structures) Average heavy atom RMSD to mean : 0.89 +/- 0.13 A (0.72..1.24 A; 40 structures)