Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.21 1 0.0034 0.33 0 0.0004 0.00 3 5.7 0.27 0 0.3804 3.04 2 1.22 1 0.0036 0.34 0 0.0000 0.00 3 5.6 0.27 0 0.4067 3.33 3 1.23 1 0.0025 0.22 0 0.0000 0.00 3 6.0 0.27 0 0.3703 2.87 4 1.25 1 0.0022 0.10 0 0.0003 0.00 3 6.3 0.27 0 0.3899 3.26 5 1.28 1 0.0026 0.16 0 0.0000 0.00 4 6.3 0.27 0 0.3732 3.06 6 1.31 1 0.0036 0.34 0 0.0000 0.00 3 6.4 0.27 0 0.4177 3.43 7 1.31 3 0.0034 0.23 0 0.0000 0.00 3 6.1 0.27 0 0.3861 3.21 8 1.33 2 0.0040 0.33 0 0.0000 0.00 3 6.0 0.27 0 0.3689 2.99 9 1.39 1 0.0027 0.22 0 0.0000 0.00 4 6.9 0.27 0 0.3653 3.17 10 1.40 2 0.0026 0.14 0 0.0000 0.00 3 7.1 0.27 0 0.5531 4.52 11 1.40 2 0.0041 0.32 0 0.0000 0.00 3 6.7 0.27 0 0.3911 3.15 12 1.43 3 0.0047 0.38 0 0.0006 0.00 3 6.2 0.27 0 0.3824 2.96 13 1.46 4 0.0039 0.20 0 0.0002 0.00 3 7.3 0.27 0 0.4968 3.31 14 1.54 4 0.0041 0.22 0 0.0083 0.07 3 7.2 0.27 0 0.4100 3.30 15 1.56 4 0.0044 0.28 0 0.0002 0.00 3 7.4 0.27 0 0.4029 3.25 16 1.56 4 0.0038 0.19 0 0.0000 0.00 5 6.6 0.30 0 0.3523 2.81 17 1.68 3 0.0056 0.39 0 0.0003 0.00 3 7.0 0.27 0 0.5878 4.30 18 1.68 4 0.0063 0.37 0 0.0000 0.00 3 6.5 0.27 0 0.5387 4.25 19 1.69 5 0.0056 0.35 0 0.0012 0.01 3 7.2 0.27 0 0.6045 3.98 20 1.71 6 0.0043 0.20 0 0.0000 0.00 4 8.2 0.27 0 0.5442 3.43 Ave 1.43 3 0.0039 0.27 0 0.0006 0.01 3 6.6 0.27 0 0.4361 3.38 +/- 0.17 2 0.0011 0.09 0 0.0018 0.02 1 0.6 0.01 0 0.0811 0.48 Min 1.21 1 0.0022 0.10 0 0.0000 0.00 3 5.6 0.27 0 0.3523 2.81 Max 1.71 6 0.0063 0.39 0 0.0083 0.07 5 8.2 0.30 0 0.6045 4.52 Cut 0.10 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA THR 18 - QG2 THR 18 2.84 6 0.10 0.35 ++ + + *+ peak 11260 VdW HA ILE 56 - CD PRO 57 2.60 20 0.27 0.27 ++++++++++++++++++*+ VdW N TYR 117 - HD2 PRO 118 2.45 20 0.26 0.26 +*++++++++++++++++++ VdW CB TYR 117 - CD PRO 118 3.20 20 0.22 0.22 +++++++++++++++++++* 1 violated distance restraint. 3 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 95 100 105 110 115 120 125 130 135 140 145 Sheet : AA AA Bridge1 : AA AA 5-turn : >5555< >5555< >5555< >5555< >5555< 4-turn : >444< >4>>X>XXXXXXXXX<<<< >>>>XXXXX<<<<>>>>X<<<<>>>>X<<<< >>>>XXXXXX<<<<>>>><<<< >>>>XXXXXXX<<<< 3-turn : >>3X<3< >33< >33< >33< >33< >33< >>3<< >33X33< >33< >33< Summary : 333 HHHHHHHHHHHHHHH BB BB HHHHHHHHHHH HHHHHHH HHHHHHH3 HHHHHHHHHHHH HHHHHH HHHHHHHHHHHHH Sequence : MGHHHHHHSHMPDHGDWTYEEQFKQLYELDGDPKRKEFLDDLFSFMQKRGTPVNRIPIMAKQVLDLFMLYVLVTEKGGLVEVINKKLWREITKGLNLPTSITSAAFTLRTQYMKYLYPYECEKRGLSNPNELQAAIDSNRREGRR 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 115 120 125 130 135 140 145 Split angles: mean1 mean2 dev # 1 5 10 15 20 CHI1 MET 11 -96.0 52.0 14.9 6 + + ++ ++ CHI3 MET 11 -57.3 53.4 7.6 10 + + ++ +++ + ++ CHI2 HIS 14 -100.2 99.3 6.0 7 +++ + + + + CHI1 THR 18 50.8 172.0 10.4 6 ++ + + ++ PSI GLU 21 168.5 -58.9 14.4 6 + + + + + + CHI1 PHE 23 -145.6 36.1 2.7 9 ++++ ++ + ++ PSI PHE 23 82.8 167.1 10.6 9 ++++ ++ + ++ CHI2 LYS 24 87.4 -49.2 6.4 1 + CHI2 LYS 34 -109.7 88.7 5.4 1 + CHI1 ASP 41 -72.6 -167.1 5.0 9 ++ + ++ + + + + CHI2 PHE 43 -40.3 45.2 1.7 2 + + CHI1 ARG 49 101.8 49.7 0.5 4 + +++ CHI4 ARG 49 -78.1 82.1 5.8 8 + + + + + +++ CHI3 MET 59 106.4 -107.8 4.7 2 + + CHI2 GLU 75 90.3 152.9 1.9 3 + + + CHI3 GLU 75 179.3 -103.8 5.2 4 + + + + CHI2 GLU 81 108.4 -87.5 12.3 3 + + + CHI4 LYS 85 158.2 67.4 4.0 4 ++ + + CHI2 LYS 86 -77.9 96.7 6.8 4 + +++ CHI4 LYS 86 93.8 -75.9 19.1 9 + + + +++ +++ CHI1 ARG 89 54.4 -46.8 4.1 7 + + + + ++ + CHI1 GLU 90 -58.2 102.8 3.6 1 + PSI THR 102 -74.1 133.6 0.6 7 + + + ++++ PHI SER 103 -88.1 57.5 2.8 7 + + + ++++ CHI1 SER 103 65.6 -35.1 11.9 10 +++ ++ + ++ ++ CHI3 ARG 109 72.2 -52.5 13.7 5 + + +++ CHI1 GLU 120 -174.7 71.1 9.4 7 + ++ + + ++ CHI2 ARG 124 -71.7 73.0 5.1 4 + + + + PSI ARG 124 -71.5 -177.4 3.3 7 +++ + + ++ PHI GLY 125 87.9 -150.5 6.9 7 +++ + + ++ CHI1 SER 127 42.0 -34.0 5.8 10 + +++ ++ + + + + CHI3 GLU 131 120.7 71.7 4.3 6 +++ ++ + CHI1 ARG 140 -48.1 60.0 2.9 4 ++ ++ CHI4 ARG 141 -178.5 -70.8 10.3 5 ++ + ++ CHI1 ARG 144 -76.7 57.5 12.2 7 + + +++ ++ CHI1 ARG 145 64.0 -76.6 9.6 10 ++++++ +++ + 36 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 MET 11 2 . . ** HIS 14 1 .. . ..... + GLU 21 1 ... . .. ..+. ..... TYR 117 20 ++++++++++++++++++++ Residues in most favored regions : 81.8 % Residues in additionally allowed regions: 17.3 % (symbol: .) Residues in generously allowed regions : 0.9 % (symbol: +) Residues in disallowed regions : 0.1 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H GLU 28 - O LYS 24 20 ++++++++++++++++++++ H ARG 35 - O ASP 32 17 +++++++++++++ +++ + H PHE 38 - O LYS 34 20 ++++++++++++++++++++ H LEU 39 - O ARG 35 20 ++++++++++++++++++++ H ASP 40 - O LYS 36 20 ++++++++++++++++++++ H ASP 41 - O GLU 37 20 ++++++++++++++++++++ H LEU 42 - O PHE 38 20 ++++++++++++++++++++ H PHE 43 - O LEU 39 20 ++++++++++++++++++++ H SER 44 - O ASP 40 20 ++++++++++++++++++++ H PHE 45 - O ASP 41 20 ++++++++++++++++++++ H MET 46 - O LEU 42 20 ++++++++++++++++++++ H GLN 47 - O PHE 43 20 ++++++++++++++++++++ H THR 51 - O MET 46 20 ++++++++++++++++++++ H MET 59 - O GLN 62 20 ++++++++++++++++++++ H GLN 62 - O MET 59 17 ++ ++++ +++++ ++++++ H LEU 64 - O PRO 57 11 ++ +++ ++ ++++ H LEU 69 - O ASP 65 20 ++++++++++++++++++++ H TYR 70 - O LEU 66 20 ++++++++++++++++++++ H VAL 71 - O PHE 67 20 ++++++++++++++++++++ H LEU 72 - O MET 68 20 ++++++++++++++++++++ H VAL 73 - O LEU 69 20 ++++++++++++++++++++ H THR 74 - O TYR 70 20 ++++++++++++++++++++ HG1 THR 74 - O TYR 70 19 +++++++++++++++++++ H GLU 75 - O VAL 71 20 ++++++++++++++++++++ H LYS 76 - O LEU 72 16 ++++ +++++++++ +++ H GLY 77 - O THR 74 20 ++++++++++++++++++++ H GLY 78 - O VAL 73 6 ++ + + ++ H VAL 82 - O GLY 78 20 ++++++++++++++++++++ H ILE 83 - O LEU 79 20 ++++++++++++++++++++ H ASN 84 - O VAL 80 20 ++++++++++++++++++++ H LYS 85 - O GLU 81 20 ++++++++++++++++++++ H GLU 90 - O LEU 87 20 ++++++++++++++++++++ H THR 92 - O TRP 88 20 ++++++++++++++++++++ H LYS 93 - O ARG 89 20 ++++++++++++++++++++ H GLY 94 - O GLU 90 20 ++++++++++++++++++++ H LEU 95 - O THR 92 19 ++++++++++++++ +++++ H ASN 96 - O LYS 93 20 ++++++++++++++++++++ H LEU 97 - O THR 92 20 ++++++++++++++++++++ H ALA 104 - O THR 102 13 ++ +++++ + ++++ + H THR 107 - O SER 103 20 ++++++++++++++++++++ H LEU 108 - O ALA 104 20 ++++++++++++++++++++ H ARG 109 - O ALA 105 14 + + +++ +++++++++ H THR 110 - O PHE 106 13 + + ++ +++++++++ H GLN 111 - O THR 107 20 ++++++++++++++++++++ H TYR 112 - O LEU 108 20 ++++++++++++++++++++ H MET 113 - O ARG 109 20 ++++++++++++++++++++ H LYS 114 - O THR 110 20 ++++++++++++++++++++ H CYS 121 - O TYR 117 15 ++ ++++++++ + + +++ H GLU 122 - O PRO 118 20 ++++++++++++++++++++ H LYS 123 - O TYR 119 20 ++++++++++++++++++++ H ARG 124 - O GLU 120 15 + ++++++++ ++++ ++ H GLY 125 - O GLU 120 13 + ++++++++ + + ++ H ASN 128 - OE1 GLU 131 12 ++++++ ++++ + + H LEU 132 - O ASN 128 20 ++++++++++++++++++++ H ALA 135 - O GLU 131 20 ++++++++++++++++++++ H ILE 136 - O LEU 132 20 ++++++++++++++++++++ H ASP 137 - O GLN 133 20 ++++++++++++++++++++ H SER 138 - O ALA 134 20 ++++++++++++++++++++ HD21 ASN 139 - O ALA 135 13 ++++++ ++ + ++ ++ H ARG 140 - O ILE 136 20 ++++++++++++++++++++ H ARG 141 - O ASP 137 20 ++++++++++++++++++++ 61 hydrogen bonds. RMSDs for residues 25..141: Average backbone RMSD to mean : 0.23 +/- 0.03 A (0.16..0.28 A; 20 structures) Average heavy atom RMSD to mean : 0.57 +/- 0.08 A (0.45..0.78 A; 20 structures)