Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.67 17 0.0028 0.15 0 0.0000 0.00 4 2.8 0.25 0 0.1103 1.10 2 0.68 20 0.0028 0.16 0 0.0004 0.00 4 3.0 0.25 0 0.1370 1.37 3 0.70 17 0.0029 0.16 0 0.0001 0.00 4 2.8 0.27 0 0.1138 1.11 4 0.70 19 0.0028 0.15 0 0.0001 0.00 4 2.8 0.27 0 0.1107 1.11 5 0.70 17 0.0029 0.15 0 0.0008 0.01 4 3.0 0.25 0 0.1429 1.17 6 0.71 23 0.0035 0.15 0 0.0003 0.00 4 3.0 0.25 0 0.1259 1.16 7 0.71 19 0.0029 0.15 0 0.0002 0.00 4 2.9 0.27 0 0.1347 1.34 8 0.72 21 0.0038 0.22 0 0.0001 0.00 4 2.8 0.25 0 0.1031 0.97 9 0.73 19 0.0030 0.15 0 0.0000 0.00 4 3.3 0.25 0 0.1497 1.25 10 0.74 19 0.0030 0.15 0 0.0000 0.00 4 3.0 0.27 0 0.1120 1.12 11 0.74 21 0.0038 0.22 0 0.0000 0.00 4 2.9 0.26 0 0.1082 1.06 12 0.74 22 0.0031 0.15 0 0.0000 0.00 4 3.0 0.27 0 0.1347 1.22 13 0.77 19 0.0045 0.30 0 0.0000 0.00 4 3.0 0.25 0 0.1134 1.16 14 0.78 20 0.0028 0.15 0 0.0004 0.00 4 3.3 0.25 0 0.1378 1.44 15 0.78 19 0.0027 0.15 0 0.0004 0.00 4 3.3 0.25 0 0.1306 1.37 16 0.78 21 0.0046 0.30 0 0.0005 0.00 4 3.0 0.25 0 0.1448 1.38 17 0.79 20 0.0046 0.30 0 0.0002 0.00 4 3.0 0.25 0 0.1435 1.32 18 0.80 19 0.0051 0.33 0 0.0004 0.00 4 2.8 0.25 0 0.1358 1.41 19 0.80 20 0.0031 0.16 0 0.0000 0.00 4 3.3 0.25 0 0.1106 1.06 20 0.80 20 0.0049 0.26 0 0.0001 0.00 4 2.9 0.25 0 0.1114 1.15 Ave 0.74 20 0.0035 0.20 0 0.0002 0.00 4 3.0 0.25 0 0.1255 1.21 +/- 4.11E-02 2 0.0008 0.06 0 0.0002 0.00 0 0.2 0.01 0 0.0147 0.13 Min 0.67 17 0.0027 0.15 0 0.0000 0.00 4 2.8 0.25 0 0.1031 0.97 Max 0.80 23 0.0051 0.33 0 0.0008 0.01 4 3.3 0.27 0 0.1497 1.44 Cut 0.02 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA PHE 10 - QD1 ILE 11 4.59 20 0.03 0.04 +++*++++++++++++++++ peak 8063 Upper H ILE 11 - HG12 ILE 11 3.59 14 0.03 0.04 +++ +++++ ++ +++* peak 6090 Upper QD1 ILE 11 - H LEU 12 4.76 15 0.02 0.03 +++ ++ ++ +++++++* peak 6101 Upper HA ASP 26 - HB THR 33 6.00 12 0.02 0.03 + ++++++ *++ + + peak 11279 Upper H GLN 27 - HB THR 33 5.44 7 0.02 0.03 ++ *+++ + peak 8980 Upper QG2 ILE 28 - H VAL 29 3.07 10 0.02 0.04 + + +++++* ++ peak 766 Upper QD1 ILE 28 - HB THR 33 5.44 13 0.02 0.04 ++ ++ ++ +* ++ +++ peak 9103 Upper QD1 ILE 28 - QG2 THR 33 3.05 9 0.02 0.03 + + + + ++ * + + peak 9104 Upper HB VAL 29 - HB3 SER 34 5.31 20 0.05 0.07 +++++++++++*++++++++ peak 8231 Upper QG2 VAL 29 - HB3 SER 34 2.98 18 0.03 0.03 ++++++ +++++*+++ +++ peak 8232 Upper HA THR 33 - HB3 SER 34 5.25 7 0.02 0.03 +* + + ++ + peak 9116 Upper QG2 THR 33 - H SER 34 3.34 17 0.02 0.03 +++++++++ + ++++*+ + peak 944 Upper HA SER 34 - HB3 SER 34 2.84 20 0.03 0.05 +++++++++++*++++++++ peak 947 Upper HZ3 TRP 42 - HA ASP 46 6.00 20 0.04 0.08 ++++++++++++++++++*+ peak 10409 Upper QD1 ILE 61 - H ALA 62 4.14 16 0.03 0.03 ++++ ++* ++ +++ ++++ peak 6813 Upper O ALA 62 - H ARG 66 2.00 13 0.03 0.06 + +*++ + + ++++++ Upper O ALA 64 - H ASN 68 2.00 17 0.03 0.04 ++++ +++ +++++++ +*+ Upper O ASP 65 - H VAL 69 2.00 20 0.04 0.06 ++++++++*+++++++++++ Upper HG2 ARG 66 - QD1 ILE 67 3.73 6 0.02 0.02 + + + + +* peak 11166 Upper HA LYS 88 - H GLN 89 3.43 9 0.02 0.09 + *+ + + ++ ++ peak 7576 Upper O PHE 99 - N VAL 102 3.00 20 0.09 0.09 +*++++++++++++++++++ Upper O PHE 99 - H VAL 102 2.00 20 0.15 0.16 +*++++++++++++++++++ Upper HG2 PRO 100 - H GLU 101 2.97 20 0.04 0.04 *+++++++++++++++++++ peak 7258 VdW HA TRP 42 - C PRO 43 2.50 20 0.22 0.23 ++++++*+++++++++++++ VdW CG TRP 42 - C TRP 42 2.90 20 0.22 0.23 ++++++++++++++++++*+ VdW O PRO 43 - C ARG 44 2.80 20 0.25 0.27 +++++++++++*++++++++ VdW CG2 ILE 61 - C ILE 61 2.90 20 0.25 0.25 +++++++++++++++*++++ 23 violated distance restraints. 4 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 95 100 105 110 116 Sheet : AAAAAAAA AAAAAAAA AA AAA AAA Bridge2 : bbb CCC DD Bridge1 : AAAAAAAA AAAAAAAA DD CCC bbb 5-turn : >5555< 4-turn : >444<>>>>XXXXX<<<< >>>>XXXXXXXXXXXXXXXXXX<<<< >>>>X<<<< 3-turn : >33< >33X33< >3><3< >33< >33X33< Summary : BBBBBBBB BBBBBBBB BB BBB HHHHHHHHHHH HHHHHHHHHHHHHHHHHHHHHHHH HHHHHHH BBB Sequence : MAASTVHTSFILKVLWLDQNVAIAVDQIVGKGTSPLTSYFFWPRADAWQQLKDELEAKHWIAEADRINVLNQATEVINFWQDLKNQNKQISMAEAQGKFPEVVFSGSNLEHHHHHH 5 10 15 20 25 30 35 40 45 50 55 60 65 70 75 80 85 90 95 100 105 110 116 Split angles: mean1 mean2 dev # 1 5 10 15 20 PSI MET 1 131.2 -42.1 23.8 7 + + + + + + + PSI VAL 6 140.4 -22.0 4.7 3 + ++ PHI GLN 19 -126.3 65.3 5.6 1 + CHI1 GLN 19 -58.3 37.0 7.7 3 + + + CHI2 ASN 20 -68.2 112.3 16.2 9 + ++ + + + ++ + CHI1 LYS 31 -75.8 -159.4 8.9 7 + + ++ + ++ CHI3 LYS 31 84.3 -82.8 10.1 9 ++++++ + + + CHI1 ASP 65 -95.9 158.6 11.3 8 + + + +++++ CHI2 GLU 75 -150.1 160.3 1.9 2 + + CHI2 PHE 79 -123.2 -69.6 5.2 4 ++ + + CHI3 LYS 84 -96.3 88.8 19.3 7 + ++ ++ ++ CHI1 ASN 85 -37.3 66.7 12.1 9 + + ++ ++ ++ + CHI2 ASN 85 -69.8 75.7 12.7 5 + + + ++ CHI2 ASN 87 69.1 -91.1 16.1 8 + + ++ ++++ CHI4 LYS 88 -84.9 -161.7 8.4 10 +++ ++ +++ ++ PSI LYS 88 157.7 -28.2 4.7 9 + ++ + + ++ ++ PHI GLN 89 -131.4 51.6 2.5 9 + ++ + + ++ ++ CHI1 MET 92 64.2 -160.2 12.7 9 + ++ ++ + +++ CHI2 LYS 98 -88.3 60.1 2.3 5 + + + + + CHI1 LEU 109 -65.4 38.1 11.2 6 ++ +++ + CHI2 LEU 109 76.2 -78.1 13.1 3 ++ + PSI LEU 109 177.0 -76.1 3.2 1 + 22 split dihedral angle distributions. Ramachandran plot outliers: # 1 5 10 15 20 LEU 109 1 .. .. . +. .. Residues in most favored regions : 87.2 % Residues in additionally allowed regions: 12.7 % (symbol: .) Residues in generously allowed regions : 0.0 % (symbol: +) Residues in disallowed regions : 0.0 % (symbol: *) Hydrogen bonds: # 1 5 10 15 20 H ILE 11 - O ASP 26 20 ++++++++++++++++++++ H LYS 13 - O ALA 24 20 ++++++++++++++++++++ H VAL 14 - O VAL 103 20 ++++++++++++++++++++ H LEU 15 - O ALA 22 20 ++++++++++++++++++++ H LEU 17 - O ASN 20 20 ++++++++++++++++++++ H ALA 22 - O LEU 15 20 ++++++++++++++++++++ H ALA 24 - O LYS 13 20 ++++++++++++++++++++ H ASP 26 - O ILE 11 20 ++++++++++++++++++++ H ILE 28 - O SER 9 20 ++++++++++++++++++++ H SER 34 - O GLN 27 20 ++++++++++++++++++++ H LEU 36 - O VAL 25 18 ++++++++ ++++++ ++++ H THR 37 - O VAL 25 20 ++++++++++++++++++++ H ALA 45 - O PHE 41 20 ++++++++++++++++++++ H GLN 50 - O ASP 46 20 ++++++++++++++++++++ HE21 GLN 50 - O ASP 46 8 + +++ + ++ + H LEU 51 - O ALA 47 20 ++++++++++++++++++++ H LYS 52 - O TRP 48 20 ++++++++++++++++++++ H ASP 53 - O GLN 49 20 ++++++++++++++++++++ H GLU 54 - O GLN 50 9 + ++ + + + ++ + H LEU 55 - O LEU 51 20 ++++++++++++++++++++ H GLU 56 - O LYS 52 20 ++++++++++++++++++++ H ARG 66 - O ALA 62 20 ++++++++++++++++++++ H ILE 67 - O GLU 63 20 ++++++++++++++++++++ H ASN 68 - O ALA 64 20 ++++++++++++++++++++ H VAL 69 - O ASP 65 20 ++++++++++++++++++++ H LEU 70 - O ARG 66 16 ++++ +++ +++++++++ H ASN 71 - O ILE 67 20 ++++++++++++++++++++ H GLN 72 - O ASN 68 20 ++++++++++++++++++++ H THR 74 - O LEU 70 20 ++++++++++++++++++++ H GLU 75 - O ASN 71 17 +++ + +++ ++++++++++ H ILE 77 - O ALA 73 20 ++++++++++++++++++++ H ASN 78 - O THR 74 20 ++++++++++++++++++++ H PHE 79 - O GLU 75 20 ++++++++++++++++++++ H TRP 80 - O VAL 76 20 ++++++++++++++++++++ H ASP 82 - O ASN 78 12 ++ ++ +++++++ + H LEU 83 - O PHE 79 7 ++ + + + ++ H LYS 84 - O GLN 81 13 +++++ + ++ +++ ++ HD22 ASN 85 - OD2 ASP 82 9 + + ++ ++ ++ + H GLN 86 - O ASP 82 20 ++++++++++++++++++++ H GLN 96 - O MET 92 12 ++ + ++ + ++++++ H GLN 96 - O ALA 93 6 + + ++ + + H GLY 97 - O ALA 93 10 + + + +++ ++ ++ H LYS 98 - O GLU 94 13 + ++++ +++ ++ +++ H PHE 99 - O ALA 95 8 + ++ + ++++ H VAL 102 - O PHE 99 20 ++++++++++++++++++++ H VAL 103 - O LEU 12 20 ++++++++++++++++++++ 46 hydrogen bonds. RMSDs for residues 8..80: Average backbone RMSD to mean : 0.11 +/- 0.04 A (0.08..0.26 A; 20 structures) Average heavy atom RMSD to mean : 0.46 +/- 0.08 A (0.37..0.72 A; 20 structures)