Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.38E-02 1 0.0005 0.03 0 0.5 0.09 0 0.0164 0.14 2 4.46E-02 1 0.0004 0.03 0 0.5 0.09 0 0.0127 0.13 3 4.51E-02 2 0.0005 0.03 0 0.5 0.09 0 0.0134 0.14 4 4.74E-02 2 0.0005 0.03 0 0.5 0.10 0 0.0132 0.14 5 4.79E-02 2 0.0005 0.03 0 0.5 0.10 0 0.0152 0.13 6 5.19E-02 3 0.0006 0.03 0 0.6 0.10 0 0.0123 0.14 7 5.46E-02 3 0.0006 0.03 0 0.6 0.10 0 0.0269 0.24 8 5.74E-02 4 0.0007 0.04 0 0.6 0.11 0 0.0119 0.13 9 5.92E-02 3 0.0007 0.03 0 0.7 0.11 0 0.0201 0.16 10 6.14E-02 3 0.0007 0.03 0 0.7 0.10 0 0.0337 0.38 11 6.27E-02 7 0.0010 0.05 0 0.7 0.11 0 0.0190 0.17 12 6.28E-02 3 0.0009 0.06 0 0.7 0.10 0 0.0171 0.15 13 6.31E-02 4 0.0008 0.04 0 0.7 0.10 0 0.0292 0.31 14 6.42E-02 4 0.0008 0.03 0 0.8 0.11 0 0.0152 0.16 15 6.85E-02 4 0.0010 0.07 0 0.8 0.10 0 0.0229 0.23 16 7.27E-02 4 0.0008 0.03 0 0.8 0.13 0 0.0130 0.13 17 7.52E-02 4 0.0009 0.04 0 0.8 0.12 0 0.0215 0.20 18 7.55E-02 4 0.0007 0.04 0 0.8 0.10 0 0.0531 0.63 19 7.58E-02 8 0.0016 0.09 0 0.7 0.11 0 0.0115 0.12 20 7.65E-02 4 0.0007 0.04 0 0.8 0.10 0 0.0563 0.67 Ave 6.05E-02 4 0.0007 0.04 0 0.7 0.10 0 0.0217 0.22 +/- 1.09E-02 2 0.0003 0.01 0 0.1 0.01 0 0.0125 0.16 Min 4.38E-02 1 0.0004 0.03 0 0.5 0.09 0 0.0115 0.12 Max 7.65E-02 8 0.0016 0.09 0 0.8 0.13 0 0.0563 0.67 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG1 VAL 66 - HD22 ASN 79 5.27 20 0.03 0.03 +++++++++++++*++++++ peak 7200 Upper QE TYR 67 - HB2 GLU 75 5.09 11 0.02 0.04 + +++ + +++* ++ peak 4698 Upper HG2 PRO 70 - HD22 ASN 79 4.73 13 0.02 0.03 + ++++++ ++* + + + peak 7272 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 95 100 105 110 115 120 126 5-turn : >5555< >>555<< >>555<< >5555< 4-turn : >>>>XXXXXX<<<< >>>>XXXXX<<>>XXXX<<<< >>>>XXXXXXXXX>>4<<< >>>>XXXXXXXXXX33< >33< >33< >33< >33< >33< >33< >33< >33< >>3<< Summary : HHHHHHHHHHHH HHHHHHHHHHH HHHHHHHHHH HHHHHHHHHHHHHHH5555 HHHHH55 HHHHHHHHHHHHHHHH33 Sequence : MGHHHHHHSHMNSAEQTVTWLITLGVLESPKKTISDPEGFLQASLKDGVVLCRLLERLLPGTIEKVYPEPRSESECLSNIREFLRGCGASLRLETFDANDLYQGQNFNKVLSSLVTLNKVTADIGL 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 126 Split angles: mean1 mean2 dev # 1 5 10 15 20 CHI1 ASN 12 -76.3 -158.0 8.3 9 + ++++ ++ ++ CHI1 SER 29 120.1 -118.3 12.8 7 +++ ++ ++ CHI2 LYS 31 75.7 -76.1 11.7 9 ++ + + ++ ++ + CHI1 LYS 32 59.5 -53.5 5.8 7 + ++++++ CHI21 ILE 34 174.2 -61.1 2.7 8 + + ++ +++ + CHI3 LYS 46 144.9 91.2 6.1 8 ++ ++ ++ + + CHI1 ASP 47 -43.9 50.8 3.7 4 + ++ + CHI2 ARG 57 -65.9 63.0 3.5 3 + + + CHI3 ARG 57 -62.6 -167.0 11.2 8 + +++ ++ + + PHI THR 62 -107.7 -68.8 2.2 2 ++ CHI1 GLU 69 47.3 -51.4 2.7 7 ++ + + + + + CHI2 ARG 71 72.3 -59.6 6.3 6 + + ++ + + CHI1 CYS 76 -87.9 -169.1 6.3 3 + ++ CHI1 ARG 85 -149.6 -109.5 2.8 2 + + CHI3 ARG 85 80.4 -65.5 7.8 8 ++ + + + +++ CHI4 ARG 85 177.1 76.4 7.9 7 ++ + + + + + CHI1 ARG 92 -68.2 -152.5 9.1 8 + + + + + +++ CHI1 GLU 94 -49.2 59.1 7.6 5 + + + + + CHI1 ASP 97 -89.3 -154.9 3.6 9 ++ +++ +++ + CHI2 ASN 99 113.8 -78.4 10.0 5 + ++ + + CHI1 ASP 100 -73.0 69.4 11.3 6 + +++ + + CHI2 GLN 105 -83.8 -153.6 6.6 7 + + + ++ + + CHI2 ASN 108 87.3 -74.0 4.9 9 + + + ++ ++++ CHI3 LYS 109 -66.9 101.5 15.5 8 + ++ + + + + + CHI4 LYS 119 155.5 58.5 3.6 9 ++ + + + + ++ + 25 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 Residues in most favored regions : 86.2 % Residues in additionally allowed regions: 13.8 % (symbol: .) Residues in generously allowed regions : 0.0 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H THR 17 - O SER 13 15 +++++ +++ ++++++ + HG1 THR 17 - O SER 13 6 + + + + + + H VAL 18 - O ALA 14 20 ++++++++++++++++++++ H TRP 20 - O GLN 16 19 +++++ ++++++++++++++ H LEU 21 - O THR 17 20 ++++++++++++++++++++ H THR 23 - O THR 19 20 ++++++++++++++++++++ H LEU 24 - O TRP 20 11 + ++ + +++ +++ + H GLY 25 - O ILE 22 20 ++++++++++++++++++++ H VAL 26 - O LEU 21 17 ++++++ ++ ++++ +++++ H LEU 27 - O LEU 21 18 ++++++ +++++++ +++++ H PHE 40 - O ASP 36 12 + + + +++ +++ + ++ H LEU 41 - O PRO 37 14 + ++++++ ++++++ + HE21 GLN 42 - O LEU 101 13 ++++ ++ ++ +++++ H ALA 43 - O GLY 39 20 ++++++++++++++++++++ H SER 44 - O PHE 40 10 + +++++ ++ + + H LEU 45 - O LEU 41 20 ++++++++++++++++++++ H LYS 46 - O ALA 43 13 ++ +++ + + ++++++ H CYS 52 - O GLY 48 19 ++++++++++ +++++++++ HG CYS 52 - O ASN 79 7 + + + ++ + + H LEU 54 - O VAL 50 20 ++++++++++++++++++++ H LEU 55 - O LEU 51 18 +++++ +++++++++++++ H GLU 56 - O CYS 52 18 +++++ ++ +++++++++++ H ARG 57 - O ARG 53 18 +++++++++++ +++++++ H ARG 57 - O LEU 54 10 + + + ++++++ + H LEU 59 - O LEU 55 20 ++++++++++++++++++++ H GLY 61 - OE1 GLU 56 10 ++++ + + + + ++ HG1 THR 62 - O LEU 59 6 ++ + ++ + H TYR 67 - OD1 ASN 79 20 ++++++++++++++++++++ H LEU 77 - O GLU 73 19 +++++++++++++++ ++++ H SER 78 - O SER 74 16 ++++++ +++++ +++++ H ASN 79 - O GLU 75 14 + ++++ ++++++++ + HD21 ASN 79 - O ASP 47 20 ++++++++++++++++++++ HD22 ASN 79 - O TYR 67 20 ++++++++++++++++++++ H ARG 81 - O LEU 77 20 ++++++++++++++++++++ H GLU 82 - O SER 78 20 ++++++++++++++++++++ H PHE 83 - O ASN 79 6 + + + + + + H LEU 84 - O ILE 80 19 +++++++++++++++++++ H ARG 85 - O ARG 81 19 +++++++++++++ ++++++ H GLY 86 - O GLU 82 20 ++++++++++++++++++++ H CYS 87 - O PHE 83 16 + ++ +++ ++++ ++++++ H GLY 88 - O LEU 84 14 + ++++++ ++++++ + H ALA 89 - O GLY 86 20 ++++++++++++++++++++ H SER 90 - O GLY 86 20 ++++++++++++++++++++ H TYR 102 - O ALA 98 20 ++++++++++++++++++++ H GLN 103 - O ASN 99 20 ++++++++++++++++++++ H GLN 105 - O ASP 100 6 + ++ + + + H LEU 111 - O PHE 107 20 ++++++++++++++++++++ H SER 112 - O ASN 108 20 ++++++++++++++++++++ H SER 113 - O LYS 109 16 +++++ ++ +++++++++ H LEU 114 - O VAL 110 12 + + + ++++++++ + H VAL 115 - O LEU 111 20 ++++++++++++++++++++ H THR 116 - O SER 112 17 + ++++ ++ ++++++++++ H LEU 117 - O SER 113 18 +++++++++++++++ +++ H ASN 118 - O LEU 114 6 + + + + ++ HD21 ASN 118 - NE1 TRP 20 19 +++++++++++++++++++ H VAL 120 - O THR 116 20 ++++++++++++++++++++ H ALA 122 - O ASN 118 10 + + +++++ + + + H ASP 123 - O LYS 119 7 ++ + ++ ++ H ILE 124 - O THR 121 11 + ++++ + + + +++ H GLY 125 - O ALA 122 7 ++ + ++ + + 60 hydrogen bonds. RMSDs for residues 21..96: Average backbone RMSD to mean : 0.26 +/- 0.05 A (0.19..0.38 A; 20 structures) Average heavy atom RMSD to mean : 0.71 +/- 0.08 A (0.54..0.87 A; 20 structures)