Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.06 13 0.0135 0.39 7 9.6 0.33 8 1.8907 15.49 2 4.17 9 0.0130 0.70 7 11.2 0.33 5 1.7802 12.52 3 4.37 20 0.0143 0.45 6 11.1 0.37 5 1.7712 13.33 4 4.39 9 0.0162 0.70 8 9.6 0.32 9 1.8544 12.71 5 4.42 9 0.0154 0.70 10 9.7 0.30 8 1.9291 12.18 6 4.52 9 0.0140 0.66 10 11.5 0.30 7 1.7844 12.27 7 4.54 12 0.0143 0.67 10 10.5 0.36 12 2.0151 12.67 8 4.65 11 0.0175 0.69 7 9.8 0.33 6 1.7418 13.06 9 4.78 20 0.0151 0.66 7 12.0 0.32 9 1.7847 13.05 10 5.04 23 0.0197 0.73 7 10.5 0.30 7 1.9038 13.10 11 5.18 13 0.0184 0.79 9 11.1 0.35 6 1.8464 12.71 12 5.22 15 0.0168 0.66 9 10.9 0.43 8 1.9828 12.57 13 5.42 15 0.0136 0.40 13 12.1 0.51 5 1.7820 13.46 14 5.53 13 0.0174 0.69 11 12.9 0.35 8 1.9127 12.90 15 5.56 24 0.0187 0.45 10 13.0 0.31 9 1.8748 11.84 16 5.58 11 0.0182 0.79 10 12.1 0.36 10 2.0129 12.02 17 5.98 32 0.0192 0.74 12 13.0 0.32 10 2.0272 11.92 18 6.13 32 0.0192 0.69 12 13.2 0.35 9 1.9537 12.15 19 6.14 15 0.0233 1.24 9 10.6 0.31 9 2.0070 12.11 20 6.15 21 0.0252 1.24 9 9.0 0.30 7 1.7289 12.31 Ave 5.09 16 0.0172 0.70 9 11.2 0.34 8 1.8792 12.72 +/- 0.68 7 0.0032 0.21 2 1.3 0.05 2 0.0968 0.79 Min 4.06 9 0.0130 0.39 6 9.0 0.30 5 1.7289 11.84 Max 6.15 32 0.0252 1.24 13 13.2 0.51 12 2.0272 15.49 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ASN 19 - QG1 VAL 79 5.50 7 0.07 0.13 + ++ ++ * + peak 121 Upper HB3 ASN 19 - HB VAL 75 3.82 11 0.12 0.26 + ++ + + * + ++++ peak 125 Upper H VAL 43 - HB VAL 75 4.12 9 0.31 0.79 + ++ +++ + + * peak 2781 Upper HG LEU 47 - H PHE 50 4.17 7 0.21 0.71 + ++ + + *+ peak 1734 Upper H ARG 58 - QD1 LEU 59 5.50 6 0.07 0.19 + ++ + *+ peak 2174 Upper H TYR 60 - HB2 MET 126 5.50 6 0.07 0.23 + + * +++ peak 789 Upper QG1 VAL 75 - H MET 77 3.63 8 0.07 0.16 + * + + ++++ peak 87 VdW HA ASP 28 - CD PRO 29 2.60 20 0.27 0.30 ++++++*+++++++++++++ VdW O LEU 36 - CB ASP 37 2.90 20 0.26 0.51 ++++++++++++*+++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++*++++++++++++ VdW HA VAL 64 - CD PRO 65 2.60 6 0.13 0.25 + * + +++ VdW O ASN 120 - C LYS 121 2.80 20 0.32 0.43 +++++++++++*++++++++ VdW HA ASP 123 - CD PRO 124 2.60 14 0.22 0.30 +++++++ +++ +++ * VdW CG2 ILE 144 - C ILE 144 2.90 6 0.10 0.26 + + *+ ++ Angle PSI VAL 34 -51.00 -31.00 18 6.11 13.46 + +++++++++*+++++++ Angle PSI MET 35 -35.00 -15.00 20 10.99 12.18 ++++*+++++++++++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.05 10.17 ++++++++++++++++++*+ Angle PSI LEU 36 -34.00 10.00 19 12.04 15.49 *+++++++++++ +++++++ Angle PSI LEU 47 94.00 144.00 9 4.39 6.64 + + ++++ + +* Angle PSI PRO 48 133.00 151.00 7 2.18 6.19 + ++ * + ++ Angle PHI PHE 50 -151.00 -103.00 6 2.36 7.87 + ++ + +* Angle PSI MET 117 116.00 154.00 16 5.76 8.44 + +++ +++ *++++++++ Angle PHI TRP 118 -129.00 -69.00 12 5.72 8.91 + ++ + + * +++ +++ Angle PSI ASN 120 -9.00 11.00 12 5.08 7.54 *+ +++ ++++ + ++ 7 violated distance constraints. 7 violated van der Waals constraints. 10 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.59 +/- 0.14 A (0.40..0.89 A; 20 structures) Average heavy atom RMSD to mean : 1.13 +/- 0.10 A (0.97..1.33 A; 20 structures)