Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.84 23 0.0255 0.72 8 15.4 0.30 8 1.9504 11.67 2 8.05 21 0.0266 0.74 8 15.4 0.31 7 1.7832 10.16 3 8.28 25 0.0262 0.69 7 16.3 0.32 9 2.0348 11.18 4 8.93 28 0.0276 0.66 9 16.8 0.32 9 1.9622 11.86 5 8.96 27 0.0276 0.77 15 17.5 0.29 6 1.8193 10.15 6 9.02 26 0.0276 0.76 11 17.3 0.33 7 1.8483 12.79 7 9.41 28 0.0293 0.81 8 18.4 0.30 6 1.7717 8.65 8 10.35 24 0.0278 0.69 15 21.0 0.44 6 1.6966 8.82 9 10.42 26 0.0292 0.80 15 19.6 0.32 8 1.9829 12.04 10 10.94 40 0.0319 0.79 11 20.3 0.30 6 1.7690 12.14 11 11.00 31 0.0285 0.74 15 21.6 0.38 9 2.1967 16.88 12 11.09 28 0.0314 0.74 12 19.4 0.33 7 2.0180 11.95 13 11.34 36 0.0303 0.69 12 22.3 0.37 8 1.9685 7.95 14 11.52 30 0.0305 0.80 16 21.8 0.30 11 2.1375 10.79 15 11.64 37 0.0307 0.73 12 22.0 0.31 8 2.2429 11.24 16 11.82 32 0.0332 0.73 11 20.6 0.36 8 2.0425 11.21 17 12.08 36 0.0329 0.86 12 21.3 0.36 11 2.2300 15.15 18 12.11 33 0.0325 0.69 12 23.0 0.29 11 2.1211 9.64 19 12.37 31 0.0312 0.82 14 22.3 0.44 9 2.2550 15.97 20 12.39 35 0.0317 0.71 14 23.5 0.44 8 2.0187 10.98 Ave 10.48 30 0.0296 0.75 12 19.8 0.34 8 1.9925 11.56 +/- 1.48 5 0.0023 0.05 3 2.5 0.05 2 0.1669 2.25 Min 7.84 21 0.0255 0.66 7 15.4 0.29 6 1.6966 7.95 Max 12.39 40 0.0332 0.86 16 23.5 0.44 11 2.2550 16.88 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 17 - HA3 GLY 78 3.82 14 0.28 0.42 +++++++++ *+++ + peak 3088 Upper QD2 LEU 17 - H HIS 18 4.46 14 0.20 0.32 +++++++++ *+++ + peak 93 Upper QD2 LEU 17 - HA3 GLY 78 3.82 14 0.35 0.54 +++++++++ +*++ + peak 527 Upper QD PHE 21 - QQG VAL 71 3.34 19 0.32 0.56 +++++++++++++ +++++* peak 3330 Upper HA PRO 29 - QG2 ILE 32 3.48 8 0.17 0.28 + +* ++ + ++ peak 1434 Upper HA ILE 42 - HB VAL 75 4.30 9 0.21 0.35 + + +++ * ++ + peak 2836 Upper HA ILE 42 - QQG VAL 75 3.84 8 0.19 0.35 ++ + + * +++ peak 2793 Upper QD1 ILE 42 - H VAL 43 4.37 20 0.60 0.73 ++++++++++++++*+++++ peak 3258 Upper H VAL 43 - HB VAL 43 3.40 6 0.19 0.25 ++ + ++ * peak 1506 Upper QG1 VAL 43 - H VAL 75 4.36 20 0.72 0.82 ++++++++++++++++++*+ peak 2946 Upper QQG VAL 43 - H ASP 106 4.90 9 0.21 0.32 +++ + ++ *+ + peak 455 Upper H THR 46 - HB THR 46 3.28 20 0.33 0.37 +++++++++++++++*++++ peak 3541 Upper H THR 46 - QD PRO 48 4.27 19 0.27 0.45 ++++++++ ++++++++++* peak 308 Upper HB THR 46 - QQG VAL 103 3.63 7 0.20 0.33 + * ++ + + + peak 3043 Upper QG2 THR 46 - H LEU 47 3.11 20 0.42 0.53 +++++++++*++++++++++ peak 3337 Upper QG2 THR 46 - H ASP 106 5.50 20 0.48 0.56 +++++*++++++++++++++ peak 1988 Upper HB2 PRO 48 - HA GLU 70 4.40 9 0.18 0.28 + + ++ ++ + * + peak 4406 Upper QE PHE 50 - HG2 PRO 65 4.56 14 0.22 0.32 ++ ++ ++++++ +*++ peak 4559 Upper HB2 GLN 51 - QD PHE 53 4.49 11 0.21 0.44 + + + ++ *+++ ++ peak 4227 Upper QG1 VAL 98 - H THR 115 4.85 8 0.19 0.31 ++ + ++ ++ * peak 552 Upper QQG VAL 103 - H SER 108 3.95 12 0.25 0.34 +++++ +++++ * + peak 3038 Upper H ASN 107 - H SER 108 3.77 15 0.31 0.46 +++ + +++ ++ + +++*+ peak 603 Upper H GLU 109 - QG GLU 109 3.76 8 0.13 0.22 +++ * + + + + peak 241 Upper H MET 111 - HG3 MET 111 4.31 16 0.21 0.27 *+++++++ +++ +++ ++ peak 847 Upper QE LYS 141 - HA ILE 144 4.03 16 0.29 0.35 + ++++++ + ++*+++++ peak 2844 Upper QG GLU 145 - H LYS 148 4.43 15 0.20 0.22 + +++++++ + +++ +*+ peak 1101 VdW HG LEU 17 - HA2 GLY 78 2.00 9 0.14 0.24 + +* ++ ++ + + VdW HA ASP 28 - CD PRO 29 2.60 19 0.28 0.31 ++++++++* ++++++++++ VdW O ASN 33 - CA ASP 37 2.90 10 0.21 0.30 *++ ++ ++ + + + VdW O ASN 33 - C ASP 37 2.80 6 0.11 0.27 + ++ + * + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++*+++++++ VdW N VAL 43 - CG2 VAL 43 2.85 8 0.19 0.22 ++ ++ + + * + VdW HA VAL 64 - CD PRO 65 2.60 8 0.18 0.22 + + + +* +++ VdW O ARG 104 - O ASN 107 2.60 8 0.18 0.33 +++ + +* + + VdW CB ASN 107 - H SER 108 2.55 6 0.09 0.26 *+ + + + + VdW O SER 108 - C GLU 109 2.80 6 0.14 0.26 ++ + +*+ VdW O ASN 120 - C LYS 121 2.80 9 0.17 0.31 + ++ ++ ++* + VdW HA ASP 123 - CD PRO 124 2.60 9 0.18 0.30 + + *++++ ++ VdW CG PHE 143 - C PHE 143 2.90 11 0.14 0.21 + ++++++ + +* + VdW CG2 ILE 144 - C ILE 144 2.90 15 0.23 0.26 + +++++++ + +++ +*+ Angle PSI LEU 17 123.00 153.00 11 4.63 6.66 ++++++ ++ + + * Angle PHI VAL 34 -81.00 -61.00 17 7.17 11.21 +++++++++ ++++*++ + Angle PSI VAL 34 -51.00 -31.00 13 4.53 6.61 + + ++*++ + +++++ Angle PSI THR 39 120.00 150.00 20 9.97 12.79 +++++*++++++++++++++ Angle PHI VAL 43 -130.00 -110.00 12 5.52 9.04 ++++ ++ + *++ + + Angle PSI LEU 47 94.00 144.00 20 8.78 11.24 ++++++++++++++*+++++ Angle PSI CYS 62 148.00 170.00 9 4.59 9.87 + + + + +* ++ + Angle PHI SER 108 -88.00 -50.00 8 2.82 7.21 +*+ + ++ + + Angle PSI ASN 120 -9.00 11.00 8 5.11 9.35 +++ + + + *+ Angle PSI PHE 143 -53.00 -33.00 11 5.10 8.62 + ++ +++ + +++ * 26 violated distance constraints. 10 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.68 +/- 0.14 A (0.49..1.00 A; 20 structures) Average heavy atom RMSD to mean : 1.23 +/- 0.15 A (0.98..1.58 A; 20 structures)