Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0040 0.03 2 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0000 0.00 3 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0002 0.00 4 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0020 0.02 5 0.19 1 0.0005 0.03 1 0.8 0.27 0 0.0073 0.04 6 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0133 0.12 7 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0103 0.08 8 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0025 0.02 9 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0040 0.03 10 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0000 0.00 11 0.20 1 0.0006 0.03 1 0.8 0.27 0 0.0056 0.04 12 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0071 0.04 13 0.20 3 0.0010 0.05 1 0.8 0.27 0 0.0037 0.02 14 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0015 0.01 15 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0249 0.18 16 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0000 0.00 17 0.20 2 0.0011 0.07 1 0.8 0.27 0 0.0041 0.04 18 0.20 1 0.0005 0.03 1 0.9 0.27 0 0.0047 0.02 19 0.20 2 0.0008 0.04 1 0.8 0.27 0 0.0271 0.17 20 0.20 2 0.0007 0.03 1 0.9 0.27 0 0.0055 0.03 Ave 0.20 1 0.0006 0.04 1 0.8 0.27 0 0.0064 0.04 +/- 2.82E-03 1 0.0002 0.01 0 0.0 0.00 0 0.0074 0.05 Min 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0000 0.00 Max 0.20 3 0.0011 0.07 1 0.9 0.27 0 0.0271 0.18 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA PRO 34 - QE PHE 35 6.50 20 0.03 0.03 ++++++*+++++++++++++ peak 5935 VdW HA ILE 33 - CD PRO 34 2.60 20 0.27 0.27 +++++*++++++++++++++ 1 violated distance restraint. 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 5-turn : >5555< >5555< 4-turn : >>>>XXX<<<< >>>><<<<>>>>XXXX<<<< >>>>XXXXXXXXXXXXXXX<<<< 3-turn : >>333< >33X33< >>3XX3X<3< Summary : HHHHHHHHH HHHHHH HHHHHHHHHH HHHHHHHHHHHHHHHHHHHHH Sequence : MGHHHHHHSHMAKPTARGEAGSRDERRALAMKIPFPTDKIVNLPVDDFNELLARYPLTESQLALVRDIRRRGKNKVAAQNYRKRKLETIVQ 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 CHI1 LYS 13 -77.8 47.0 12.2 4 + ++ + PSI LYS 13 70.8 160.1 1.1 8 ++ ++ ++ + + CHI1 ASP 46 -103.7 -150.6 0.9 6 + ++ + ++ CHI1 ASP 47 -61.9 -144.7 1.5 2 + + CHI2 ARG 70 71.6 161.5 9.7 8 + + +++ + ++ CHI1 VAL 76 -174.7 67.3 1.6 7 ++ + + + + + CHI1 GLN 79 -64.6 61.8 10.8 9 ++ + + + +++ + PSI TYR 81 155.8 -47.0 10.1 7 + + + + + + + CHI1 ILE 89 -54.4 56.3 2.7 5 + + ++ + CHI21 ILE 89 171.5 -60.9 3.7 9 + ++ + ++ + ++ 10 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 LYS 13 1 ...... ..*.. .... Residues in most favored regions : 85.2 % Residues in additionally allowed regions: 14.8 % (symbol: .) Residues in generously allowed regions : 0.0 % (symbol: +) Residues in disallowed regions : 0.1 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H ALA 28 - O GLU 25 6 +++ ++ + H LEU 29 - O GLU 25 20 ++++++++++++++++++++ H ALA 30 - O ARG 26 18 ++ +++++++ +++++++++ H MET 31 - O ALA 28 12 ++ ++++ ++++++ H ILE 40 - O THR 37 20 ++++++++++++++++++++ H ASN 42 - O ASP 38 20 ++++++++++++++++++++ HD21 ASN 42 - N ASN 42 20 ++++++++++++++++++++ H LEU 43 - O LYS 39 20 ++++++++++++++++++++ H PHE 48 - O PRO 44 20 ++++++++++++++++++++ H GLU 50 - O ASP 46 15 ++++++++ ++ ++ +++ H LEU 51 - O ASP 47 13 + ++ ++++++ ++ ++ H ARG 54 - O GLU 50 20 ++++++++++++++++++++ H THR 58 - OE1 GLN 61 9 + + ++ ++ +++ H LEU 62 - O THR 58 20 ++++++++++++++++++++ H LEU 64 - O GLN 61 20 ++++++++++++++++++++ H VAL 65 - O GLN 61 20 ++++++++++++++++++++ H ARG 66 - O LEU 62 20 ++++++++++++++++++++ H ILE 68 - O LEU 64 20 ++++++++++++++++++++ H ARG 70 - O ARG 66 14 + ++ ++ ++ ++++ + ++ H ARG 71 - O ASP 67 20 ++++++++++++++++++++ H GLY 72 - O ILE 68 17 +++++++++ + +++++++ H LYS 73 - O ARG 69 18 ++++++++++++++ ++ ++ H ASN 74 - O ARG 70 12 ++ + ++++ ++++ + H VAL 76 - O LYS 73 6 + + + + + + H ALA 77 - O LYS 73 16 +++ +++ ++++++ ++++ H ALA 78 - O LYS 75 7 +++ + + + + H GLN 79 - O VAL 76 10 ++++ ++ ++ ++ 27 hydrogen bonds. RMSDs for residues 21..66: Average backbone RMSD to mean : 0.22 +/- 0.07 A (0.13..0.39 A; 20 structures) Average heavy atom RMSD to mean : 0.72 +/- 0.08 A (0.59..0.90 A; 20 structures)