Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.91E-02 0 0.0004 0.02 0 0.5 0.15 0 0.0451 0.41 2 8.54E-02 2 0.0019 0.13 0 0.8 0.13 0 0.0508 0.46 3 9.02E-02 8 0.0028 0.14 0 0.6 0.11 0 0.0188 0.12 4 9.50E-02 3 0.0020 0.13 0 0.6 0.16 0 0.0136 0.11 5 0.10 3 0.0019 0.12 0 0.9 0.12 0 0.0145 0.12 6 0.11 6 0.0015 0.07 1 0.5 0.20 0 0.0259 0.23 7 0.11 3 0.0008 0.04 1 0.6 0.21 0 0.0165 0.13 8 0.11 4 0.0013 0.07 0 1.0 0.15 0 0.0425 0.35 9 0.11 5 0.0015 0.06 0 0.6 0.20 0 0.0235 0.21 10 0.11 13 0.0030 0.13 0 0.8 0.10 0 0.0404 0.34 11 0.12 4 0.0020 0.13 1 0.5 0.20 0 0.0101 0.09 12 0.12 4 0.0012 0.07 1 0.7 0.21 0 0.0140 0.12 13 0.12 5 0.0013 0.06 0 0.8 0.20 0 0.0068 0.05 14 0.13 4 0.0014 0.06 1 0.7 0.22 0 0.0092 0.06 15 0.13 9 0.0016 0.05 1 1.0 0.21 0 0.0162 0.14 16 0.15 2 0.0020 0.13 1 0.9 0.21 0 0.0054 0.05 17 0.16 3 0.0026 0.13 1 0.6 0.23 0 0.0033 0.02 18 0.17 10 0.0031 0.18 0 0.8 0.20 0 0.0093 0.07 19 0.17 6 0.0033 0.17 0 0.8 0.18 0 0.0236 0.21 20 0.20 13 0.0040 0.15 0 1.1 0.15 0 0.2615 2.30 Ave 0.12 5 0.0020 0.10 0 0.7 0.18 0 0.0326 0.28 +/- 3.24E-02 3 0.0009 0.05 0 0.2 0.04 0 0.0543 0.48 Min 5.91E-02 0 0.0004 0.02 0 0.5 0.10 0 0.0033 0.02 Max 0.20 13 0.0040 0.18 1 1.1 0.23 0 0.2615 2.30 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA THR 13 - QG2 THR 13 3.06 8 0.05 0.14 *++ + ++ ++ peak 1204 Upper QD2 ASN 18 - QG2 VAL 20 4.25 6 0.01 0.04 + + +++ * peak 3840 Upper HG3 PRO 19 - H VAL 20 3.76 8 0.01 0.03 ++ + +++ * + peak 56 VdW HA ASN 18 - CD PRO 19 2.60 8 0.17 0.23 ++ ++ +++* 3 violated distance restraints. 1 violated van der Waals restraint. 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 91 Sheet : AAAAAAA AAAAAAAA AAAAAA Bridge2 : BBBBBB Bridge1 : AAA-AAA AAAAAA BBBBBB 5-turn : >5555< 4-turn : >>>>XX<<<< >>>>XXXXXXXXXX<<<< 3-turn : >33< >33< >33< >33< Summary : HHHHHHHH BBBBBBB BBBBBBBB BBBBBB HHHHHHHHHHHHHHHH Sequence : MGHHHHHHSHMLTKHGKNPVMELNEKRRGLKYELISETGGSHDKRFVMEVEVDGQKFQGAGSNKKVAKAYAALAALEKLFPDTPLALDANK 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 91 Split angles: mean1 mean2 dev # 1 5 10 15 20 CHI3 MET 11 -74.7 69.1 16.1 9 + +++ + +++ + CHI1 THR 13 67.1 179.1 8.4 8 +++ + ++ ++ CHI2 LYS 14 78.9 -79.8 18.3 8 + ++ + ++ ++ PHI ASN 18 65.4 -51.3 0.6 3 + + + CHI2 ASN 18 -106.2 56.4 12.1 9 +++++ + + ++ CHI3 LYS 26 -89.0 -147.8 2.3 2 + + CHI4 ARG 27 -163.1 -77.5 8.5 9 + ++++ + + ++ CHI1 ARG 28 -55.2 53.6 5.9 5 + + + + + CHI2 ARG 28 -78.4 88.7 15.0 4 + ++ + CHI1 HIS 42 -160.6 60.1 11.1 6 + + + +++ CHI2 LYS 44 -82.9 65.1 11.7 6 + ++++ + CHI2 ASN 63 79.4 -80.6 6.5 8 ++++ +++ + CHI1 LYS 64 -85.2 -144.7 3.7 2 + + CHI1 LEU 85 36.2 -60.7 7.3 9 + ++ ++ ++++ 14 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 HIS 15 1 ..+. .. .. ..... . ASN 18 17 **.** ******** ***** ASP 43 1 ............ +..... Residues in most favored regions : 77.9 % Residues in additionally allowed regions: 20.9 % (symbol: .) Residues in generously allowed regions : 0.1 % (symbol: +) Residues in disallowed regions : 1.1 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H GLU 22 - O ASN 18 20 ++++++++++++++++++++ H LEU 23 - O PRO 19 20 ++++++++++++++++++++ H ASN 24 - O VAL 20 19 +++++++++++++++++ ++ H GLU 25 - O GLU 22 20 ++++++++++++++++++++ H LYS 26 - O GLU 22 20 ++++++++++++++++++++ H ARG 27 - O LEU 23 20 ++++++++++++++++++++ H ILE 35 - O VAL 47 20 ++++++++++++++++++++ H SER 36 - O VAL 47 16 +++++++++ + ++++ ++ H ARG 45 - O THR 38 6 + ++ + + + H VAL 47 - O SER 36 11 ++++ +++++ + + H MET 48 - O GLY 59 20 ++++++++++++++++++++ H VAL 50 - O PHE 57 20 ++++++++++++++++++++ H VAL 52 - O GLN 55 20 ++++++++++++++++++++ H GLN 55 - O VAL 52 20 ++++++++++++++++++++ H PHE 57 - O VAL 50 20 ++++++++++++++++++++ H GLY 59 - O MET 48 20 ++++++++++++++++++++ H VAL 66 - OD1 ASN 63 12 + ++++++++ +++ H ALA 67 - O ASN 63 20 ++++++++++++++++++++ H LYS 68 - O LYS 64 20 ++++++++++++++++++++ H ALA 69 - O LYS 65 20 ++++++++++++++++++++ H ALA 69 - O VAL 66 6 + ++ + + + H TYR 70 - O VAL 66 20 ++++++++++++++++++++ H ALA 71 - O ALA 67 18 +++++++++++++ + ++++ H LEU 73 - O ALA 69 20 ++++++++++++++++++++ H ALA 74 - O TYR 70 20 ++++++++++++++++++++ H LEU 76 - O ALA 72 20 ++++++++++++++++++++ H GLU 77 - O LEU 73 20 ++++++++++++++++++++ H LEU 79 - O ALA 75 20 ++++++++++++++++++++ 28 hydrogen bonds. RMSDs for residues 21..66: Average backbone RMSD to mean : 0.61 +/- 0.26 A (0.35..1.53 A; 20 structures) Average heavy atom RMSD to mean : 1.02 +/- 0.21 A (0.81..1.82 A; 20 structures)