Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.75E-02 5 0.0009 0.05 0 0.8 0.09 0 0.0178 0.14 2 6.93E-02 4 0.0009 0.04 0 0.8 0.11 0 0.0203 0.19 3 7.08E-02 3 0.0008 0.04 0 0.9 0.11 0 0.0284 0.33 4 7.30E-02 2 0.0008 0.03 0 0.9 0.11 0 0.0219 0.22 5 7.34E-02 3 0.0009 0.06 0 1.0 0.10 0 0.0226 0.17 6 7.38E-02 7 0.0010 0.05 0 0.8 0.10 0 0.0576 0.66 7 7.39E-02 5 0.0009 0.03 0 1.0 0.10 0 0.0340 0.38 8 7.44E-02 5 0.0009 0.05 0 0.9 0.11 0 0.0322 0.29 9 7.49E-02 5 0.0011 0.05 0 0.9 0.10 0 0.0255 0.23 10 7.68E-02 4 0.0011 0.06 0 0.8 0.09 0 0.0336 0.39 11 7.98E-02 3 0.0010 0.06 0 0.9 0.11 0 0.0305 0.35 12 8.28E-02 7 0.0010 0.03 0 1.0 0.11 0 0.0463 0.42 13 8.29E-02 5 0.0012 0.07 0 0.9 0.11 0 0.0368 0.36 14 8.61E-02 6 0.0015 0.12 0 1.0 0.11 0 0.0454 0.41 15 9.27E-02 11 0.0014 0.07 0 1.1 0.11 0 0.0556 0.50 16 9.33E-02 4 0.0012 0.08 0 1.0 0.11 0 0.0572 0.62 17 9.42E-02 8 0.0012 0.05 0 1.0 0.10 0 0.0325 0.38 18 9.48E-02 9 0.0012 0.04 0 1.1 0.10 0 0.0402 0.45 19 9.48E-02 8 0.0012 0.05 0 1.2 0.11 0 0.0462 0.35 20 9.49E-02 7 0.0012 0.06 0 1.1 0.12 0 0.0356 0.32 Ave 8.12E-02 6 0.0011 0.05 0 1.0 0.11 0 0.0360 0.36 +/- 9.53E-03 2 0.0002 0.02 0 0.1 0.01 0 0.0119 0.13 Min 6.75E-02 2 0.0008 0.03 0 0.8 0.09 0 0.0178 0.14 Max 9.49E-02 11 0.0015 0.12 0 1.2 0.12 0 0.0576 0.66 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HG3 MET 21 - H ALA 22 5.10 6 0.01 0.04 +* + + + + peak 984 Upper HB2 GLU 35 - QD1 LEU 70 3.95 8 0.01 0.05 ++ + * + + ++ peak 10608 Upper HA GLN 50 - H ILE 52 5.02 19 0.04 0.06 ++++*++ ++++++++++++ peak 9139 3 violated distance restraints. 0 violated van der Waals restraints. 0 violated angle restraints. Consensus secondary structure in 6 or more conformers: 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 Sheet : AAAAA AAAAA AAAAA AAAAA Bridge2 : bbbb ccccc Bridge1 : aaaaa aaaaa bbbb ccccc 5-turn : >5555< >5555< 4-turn : >>>>XXXXXXX<<<< >>>>XXXXXXX<<<< >>>>XXXXXXXX<<<< >>>>XXXXXXXX<<<< 3-turn : >33< >>3<< >>>33< Summary : BBBBB HHHHHHHHHHHHH BBBBB HHHHHHHHHHHHH3333 BBBBB HHHHHHHHHHHHHH BBBBB HHHHHHHHHHHHHH Sequence : MLLYVLIISNDKKLIEEARKMAEKANLELRTVKTEDELKKYLEEFRKESQNIKVLILVSNDEELDKAKELAQKMEIDVRTRKVTSPDEAKRWIKEFSEEGGSLEHHHHHH 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 Split angles: mean1 mean2 dev # 1 5 10 15 20 CHI2 MET 1 96.7 148.7 1.9 6 + + ++ + + CHI1 ASP 11 -89.1 -151.6 1.5 7 ++ + + + ++ CHI2 LYS 12 -77.2 87.4 5.6 4 ++ + + CHI2 LYS 13 -85.6 82.7 16.9 5 ++ +++ CHI2 LYS 20 152.8 107.9 3.2 4 + + ++ CHI3 LYS 20 149.1 86.3 5.3 8 + + + +++ + + CHI2 GLU 23 -89.4 -142.1 2.6 4 + + + + CHI1 LYS 24 -90.2 -42.6 2.9 8 ++ +++ ++ + CHI2 LYS 24 75.5 -54.0 6.4 8 ++ +++ ++ + CHI3 LYS 24 -165.4 -65.0 12.1 9 ++++++ ++ + CHI1 ASN 26 -43.9 -151.3 4.9 5 + + + ++ CHI2 ASN 26 -79.7 111.8 22.5 7 + + +++ + + CHI1 GLU 28 -85.6 -147.7 3.2 8 + + +++ ++ + CHI3 ARG 30 81.5 167.1 9.1 10 +++ +++++ + + CHI2 GLU 37 -54.7 -160.3 10.1 9 + + + ++ ++ + + CHI3 LYS 39 82.7 -66.2 5.5 5 ++ + + + CHI3 ARG 46 52.9 -46.6 5.8 4 + + + + CHI1 LYS 47 -56.4 47.9 3.1 1 + CHI3 LYS 47 62.2 -74.7 5.5 2 + + CHI4 LYS 47 62.7 164.6 10.1 9 ++ ++ + ++ ++ CHI2 GLU 48 -83.2 119.0 12.9 8 + +++ + ++ + CHI1 GLU 62 -150.4 -93.5 2.3 4 + + + + CHI3 LYS 68 -68.5 -152.2 4.7 3 + + + CHI2 GLU 69 -154.6 -90.3 6.6 9 + +++ + ++++ CHI3 MET 74 -88.3 87.7 9.5 7 ++ + + + + + CHI1 ASP 77 -88.2 -157.4 3.4 5 + + + ++ CHI1 THR 80 -23.3 28.2 2.3 10 +++ ++++ + ++ CHI1 SER 85 -88.7 -21.3 0.8 2 + + CHI1 GLU 95 -65.9 59.1 6.1 3 + + + CHI1 SER 97 -152.2 65.0 5.8 8 ++ + + ++ + + CHI1 GLU 98 -76.7 73.9 5.2 1 + CHI1 GLU 99 -74.6 58.0 8.5 3 + + + CHI1 GLU 104 -72.6 57.3 10.7 6 + + + ++ + 33 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 Residues in most favored regions : 90.4 % Residues in additionally allowed regions: 9.6 % (symbol: .) Residues in generously allowed regions : 0.0 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H LEU 2 - O ASN 51 20 ++++++++++++++++++++ H TYR 4 - O LYS 53 20 ++++++++++++++++++++ H VAL 5 - O GLU 28 10 + +++ + ++++ + H LEU 6 - O LEU 55 20 ++++++++++++++++++++ H ILE 7 - O ARG 30 20 ++++++++++++++++++++ H ILE 8 - O LEU 57 20 ++++++++++++++++++++ H ILE 15 - O ASP 11 19 +++++++++++++++ ++++ H GLU 16 - O LYS 12 20 ++++++++++++++++++++ H GLU 17 - O LYS 13 9 ++++ + + ++ + H ALA 18 - O LEU 14 9 ++ ++ +++ ++ H ARG 19 - O ILE 15 20 ++++++++++++++++++++ H LYS 20 - O GLU 16 20 ++++++++++++++++++++ H MET 21 - O GLU 17 10 + +++ ++++ + + H ALA 22 - O ALA 18 20 ++++++++++++++++++++ H GLU 23 - O LYS 20 13 +++ ++++ + +++++ H LYS 24 - O LYS 20 8 +++ + + ++ + H ALA 25 - O MET 21 20 ++++++++++++++++++++ H ASN 26 - O GLU 23 9 + + ++ + ++ ++ H LEU 27 - O ALA 22 20 ++++++++++++++++++++ H ARG 30 - O VAL 5 20 ++++++++++++++++++++ H VAL 32 - O ILE 7 20 ++++++++++++++++++++ H LYS 33 - OE2 GLU 37 8 + + ++ ++ + + H LEU 38 - O THR 34 8 + +++ + + + + H LYS 39 - O GLU 35 9 + ++ ++ +++ + H LYS 40 - O ASP 36 19 +++++++++++++++ ++++ H TYR 41 - O GLU 37 20 ++++++++++++++++++++ H LEU 42 - O LEU 38 18 ++++++++++++++++ ++ H GLU 43 - O LYS 39 17 ++++++++++++++ + ++ H ARG 46 - O LEU 42 18 ++++++++++++++ +++ + H LYS 47 - O GLU 44 11 ++ ++++++ + + + H GLU 48 - O PHE 45 6 ++ + + + + H SER 49 - O ARG 46 18 +++++++++ ++++++ +++ H ASN 51 - O GLU 48 20 ++++++++++++++++++++ H LEU 55 - O TYR 4 16 ++++++ +++ ++++ + ++ H ILE 56 - O ARG 79 7 + + + + +++ H LEU 57 - O LEU 6 20 ++++++++++++++++++++ H VAL 58 - O ARG 81 20 ++++++++++++++++++++ H LEU 64 - O ASN 60 20 ++++++++++++++++++++ H ASP 65 - O ASP 61 20 ++++++++++++++++++++ H LYS 66 - O GLU 62 20 ++++++++++++++++++++ H ALA 67 - O GLU 63 20 ++++++++++++++++++++ H LYS 68 - O LEU 64 20 ++++++++++++++++++++ H GLU 69 - O ASP 65 20 ++++++++++++++++++++ H LEU 70 - O LYS 66 20 ++++++++++++++++++++ H GLN 72 - O LYS 68 20 ++++++++++++++++++++ H LYS 73 - O GLU 69 20 ++++++++++++++++++++ H MET 74 - O LEU 70 18 ++ ++++++++++++++++ H GLU 75 - O GLN 72 11 + ++++ + + ++ ++ H ILE 76 - O ALA 71 20 ++++++++++++++++++++ H ARG 79 - O VAL 54 20 ++++++++++++++++++++ H ARG 81 - O ILE 56 17 ++ + +++++ +++++++++ H VAL 83 - O VAL 58 20 ++++++++++++++++++++ H LYS 90 - O PRO 86 20 ++++++++++++++++++++ H TRP 92 - O GLU 88 20 ++++++++++++++++++++ H ILE 93 - O ALA 89 20 ++++++++++++++++++++ H LYS 94 - O LYS 90 20 ++++++++++++++++++++ H GLU 95 - O ARG 91 20 ++++++++++++++++++++ H PHE 96 - O TRP 92 16 ++++ ++++++ + + ++++ H SER 97 - O ILE 93 19 +++++++++++++ ++++++ H GLU 98 - O LYS 94 19 +++++++++++++++ ++++ H GLU 99 - O GLU 95 9 ++ + +++ + + + H GLY 100 - O PHE 96 6 + + ++ + + H GLY 101 - O GLU 99 9 +++ + ++ + ++ 63 hydrogen bonds. RMSDs for residues 2..98: Average backbone RMSD to mean : 0.17 +/- 0.04 A (0.10..0.27 A; 20 structures) Average heavy atom RMSD to mean : 0.66 +/- 0.04 A (0.61..0.73 A; 20 structures)