Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.41 0 0.0014 0.07 0 0.0002 0.00 2 1.7 0.29 0 0.1105 0.69 2 0.42 0 0.0014 0.05 0 0.0003 0.00 2 1.8 0.29 0 0.1317 0.95 3 0.43 0 0.0015 0.07 0 0.0004 0.00 2 1.9 0.29 0 0.1211 0.90 4 0.43 0 0.0016 0.07 0 0.0002 0.00 2 1.8 0.29 0 0.1328 1.09 5 0.47 1 0.0020 0.11 0 0.0001 0.00 2 2.1 0.29 0 0.1449 1.15 6 0.47 1 0.0022 0.11 0 0.0003 0.00 2 2.1 0.29 0 0.1597 1.06 7 0.48 1 0.0023 0.15 0 0.0001 0.00 2 2.1 0.29 0 0.1200 0.74 8 0.48 1 0.0017 0.11 0 0.0002 0.00 2 2.2 0.29 0 0.1198 0.75 9 0.51 1 0.0024 0.14 0 0.0007 0.00 2 2.4 0.28 0 0.1500 1.20 10 0.51 3 0.0030 0.15 0 0.0004 0.00 2 2.2 0.29 0 0.1774 1.29 11 0.51 2 0.0026 0.13 0 0.0013 0.01 2 2.5 0.29 0 0.1472 1.06 12 0.52 2 0.0025 0.12 0 0.0006 0.00 2 2.5 0.30 0 0.1387 0.95 13 0.52 1 0.0026 0.11 0 0.0001 0.00 2 2.4 0.29 0 0.1611 1.07 14 0.55 0 0.0019 0.09 0 0.0003 0.00 2 2.4 0.29 0 0.1761 1.52 15 0.55 3 0.0030 0.11 0 0.0003 0.00 2 2.5 0.29 0 0.1390 1.11 16 0.55 2 0.0034 0.18 0 0.0002 0.00 2 2.2 0.30 0 0.1956 1.67 17 0.58 3 0.0030 0.12 0 0.0002 0.00 2 2.7 0.29 0 0.1358 0.84 18 0.58 3 0.0035 0.26 0 0.0001 0.00 2 2.4 0.29 0 0.1699 1.46 19 0.58 2 0.0031 0.12 0 0.0004 0.00 2 2.6 0.29 0 0.1549 1.29 20 0.58 3 0.0036 0.16 0 0.0003 0.00 2 2.5 0.29 0 0.1693 1.23 Ave 0.51 1 0.0024 0.12 0 0.0003 0.00 2 2.3 0.29 0 0.1478 1.10 +/- 5.53E-02 1 0.0007 0.04 0 0.0003 0.00 0 0.3 0.00 0 0.0221 0.26 Min 0.41 0 0.0014 0.05 0 0.0001 0.00 2 1.7 0.28 0 0.1105 0.69 Max 0.58 3 0.0036 0.26 0 0.0013 0.01 2 2.7 0.30 0 0.1956 1.67 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 ALA 109 - H ALA 110 3.19 8 0.04 0.12 ++ + + *+ + + peak 7572 VdW HA ILE 80 - CD PRO 81 2.60 20 0.29 0.30 +++++++++++*++++++++ VdW HA VAL 112 - CD PRO 113 2.60 20 0.27 0.27 ++++*+++++++++++++++ 1 violated distance restraint. 2 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 4-turn : >444<>444<>>>>XXXXXXXXXX<<<< >>>>XXXXXXXXXXXX<>>>XXXXXXXXXXXXXXX>>>XXXXXXXXXXXX<<<< 3-turn : >33< >33< >33< >33< >33< >33< >33< >33< >33< Summary : HHHHHHHHHHHHHHHH HHHHHHHHHHHHHHHHHH HHHHHHHHHHHHHHHHHHHHHHHH HHHHHHHHHHHHHHHHHH Sequence : MGHHHHHHSHMANGAAGTKVALRKTKQAAEKISADKISKEALLECADLLSSALTEPVPNSQLVDTGHQLLDYCSGYVDCIPQTRNKFAFREAVSKLELSLQELQVSSAAAGVPGTNPVLNNLLSCVQEISDVVQR 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 Split angles: mean1 mean2 dev # 1 5 10 15 20 CHI1 HIS 10 -148.4 55.7 18.5 10 ++ ++ + ++++ + CHI1 MET 11 -61.3 65.7 12.9 6 ++++ + + CHI1 ASN 13 -52.9 52.4 12.6 9 ++ + + + + + ++ CHI2 ASN 13 -87.9 99.6 18.9 9 + + + +++ + + + CHI1 VAL 20 -171.3 52.4 1.2 4 ++ + + PHI ARG 23 53.2 -102.1 11.0 10 ++ +++ ++ + ++ CHI1 THR 25 -170.8 42.2 2.4 9 + ++++ + + ++ CHI3 LYS 26 -169.4 -73.5 11.2 7 + + ++++ + CHI3 GLN 27 -69.0 114.6 15.2 9 + + +++++ + + CHI1 GLU 30 -80.6 64.1 6.3 3 + + + CHI1 GLU 44 -87.6 71.9 2.4 6 + +++ + + CHI2 GLU 44 -86.8 174.7 3.8 6 + +++ + + CHI1 ASN 59 -75.9 172.8 11.2 9 ++ + +++ + ++ CHI2 ASN 59 114.0 -79.5 19.0 10 +++ + +++ + ++ CHI2 GLN 61 158.2 -91.6 9.0 5 + + ++ + CHI1 HIS 67 -146.7 -104.3 1.0 9 + +++ ++ +++ CHI2 HIS 67 -151.3 146.2 0.4 9 + +++ ++ +++ CHI3 GLN 68 -6.2 132.5 8.3 7 ++ + ++ ++ CHI3 LYS 86 74.7 -81.6 6.8 2 + + CHI3 ARG 90 -46.8 86.5 7.7 7 + ++ + + + + CHI4 ARG 90 -71.0 -168.8 4.4 7 + ++ + + + + CHI2 GLU 91 176.7 89.7 1.1 5 + ++ + + CHI1 SER 94 -66.5 -167.3 11.1 9 ++++ ++ + ++ CHI4 LYS 95 -61.1 68.3 11.9 8 + + ++ + + ++ CHI1 LEU 98 -88.0 148.0 7.5 2 + + CHI1 SER 106 -55.8 -163.2 5.1 8 + ++ + + + + + PSI ALA 109 159.0 -4.1 5.7 8 ++ + + ++ + + PHI ALA 110 -100.6 56.0 6.7 8 ++ + + ++ + + CHI1 ASN 116 -85.1 62.0 2.7 5 + ++++ CHI2 ASN 116 -43.2 64.3 2.7 5 + ++++ CHI1 ASN 120 -37.0 154.1 2.4 5 + + + + + CHI2 ASN 120 -51.5 70.9 14.9 6 + + + + ++ CHI3 GLU 128 34.6 99.1 7.1 7 + + + ++++ 33 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 ALA 12 1 . . .. * Residues in most favored regions : 87.4 % Residues in additionally allowed regions: 12.6 % (symbol: .) Residues in generously allowed regions : 0.0 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H LYS 31 - O ALA 28 20 ++++++++++++++++++++ H ILE 32 - O ALA 28 20 ++++++++++++++++++++ H ILE 37 - O SER 33 11 +++ + + ++ ++ ++ H ILE 37 - O ALA 34 8 +++ + + ++ + H LEU 42 - O SER 38 20 ++++++++++++++++++++ H LEU 43 - O LYS 39 20 ++++++++++++++++++++ H GLU 44 - O GLU 40 20 ++++++++++++++++++++ H CYS 45 - O ALA 41 13 ++ +++ +++ + ++++ H ALA 46 - O LEU 42 20 ++++++++++++++++++++ H ASP 47 - O LEU 43 20 ++++++++++++++++++++ H LEU 48 - O GLU 44 12 ++ +++ ++ + ++++ H LEU 49 - O ALA 46 7 + + + + + + + H SER 51 - O ASP 47 20 ++++++++++++++++++++ H ALA 52 - O LEU 48 20 ++++++++++++++++++++ H LEU 53 - O LEU 49 20 ++++++++++++++++++++ H LEU 62 - O PRO 58 20 ++++++++++++++++++++ H VAL 63 - O ASN 59 20 ++++++++++++++++++++ H ASP 64 - O SER 60 20 ++++++++++++++++++++ H THR 65 - O GLN 61 20 ++++++++++++++++++++ H GLY 66 - O LEU 62 20 ++++++++++++++++++++ H HIS 67 - O VAL 63 20 ++++++++++++++++++++ H LEU 70 - O HIS 67 20 ++++++++++++++++++++ H TYR 72 - O GLN 68 20 ++++++++++++++++++++ H CYS 73 - O LEU 69 20 ++++++++++++++++++++ H SER 74 - O LEU 70 20 ++++++++++++++++++++ H GLY 75 - O ASP 71 20 ++++++++++++++++++++ H TYR 76 - O TYR 72 20 ++++++++++++++++++++ H VAL 77 - O CYS 73 20 ++++++++++++++++++++ H CYS 79 - O TYR 76 20 ++++++++++++++++++++ H LYS 86 - O GLN 82 20 ++++++++++++++++++++ H PHE 87 - O THR 83 20 ++++++++++++++++++++ H PHE 89 - O ASN 85 20 ++++++++++++++++++++ H ARG 90 - O LYS 86 20 ++++++++++++++++++++ H GLU 91 - O PHE 87 20 ++++++++++++++++++++ H VAL 93 - O PHE 89 20 ++++++++++++++++++++ H SER 94 - O ARG 90 20 ++++++++++++++++++++ H LYS 95 - O ALA 92 9 +++ + ++ + ++ H LEU 96 - O ALA 92 20 ++++++++++++++++++++ H GLU 97 - O VAL 93 20 ++++++++++++++++++++ H SER 99 - O LYS 95 20 ++++++++++++++++++++ H GLN 101 - O GLU 97 20 ++++++++++++++++++++ H GLU 102 - O LEU 98 20 ++++++++++++++++++++ H GLN 104 - O LEU 100 20 ++++++++++++++++++++ H SER 106 - O GLU 102 10 ++++ + + + + + + H ALA 108 - OG SER 107 7 ++ + + + + + H ASN 121 - O PRO 117 20 ++++++++++++++++++++ H LEU 122 - O VAL 118 20 ++++++++++++++++++++ H CYS 125 - O ASN 121 20 ++++++++++++++++++++ H VAL 126 - O LEU 122 20 ++++++++++++++++++++ H GLN 127 - O LEU 123 20 ++++++++++++++++++++ H GLU 128 - O SER 124 20 ++++++++++++++++++++ H ILE 129 - O CYS 125 20 ++++++++++++++++++++ H SER 130 - O VAL 126 20 ++++++++++++++++++++ H ASP 131 - O GLN 127 20 ++++++++++++++++++++ H VAL 132 - O GLU 128 20 ++++++++++++++++++++ H VAL 133 - O SER 130 8 + ++ + + ++ + H ARG 135 - O ASP 131 16 ++++++++++ +++++ + 57 hydrogen bonds. RMSDs for residues 36..131: Average backbone RMSD to mean : 0.21 +/- 0.04 A (0.14..0.29 A; 20 structures) Average heavy atom RMSD to mean : 0.48 +/- 0.04 A (0.40..0.54 A; 20 structures)