Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.26 6 0.0098 0.26 4 7.7 0.36 1 0.9001 6.62 2 3.01 8 0.0188 0.76 5 9.0 0.27 2 1.1094 7.93 3 3.03 14 0.0231 0.67 4 7.3 0.31 0 0.7220 4.94 4 3.03 17 0.0162 0.30 5 9.5 0.32 1 0.9359 6.01 5 3.26 18 0.0159 0.30 9 10.7 0.32 0 0.7216 4.94 6 3.43 11 0.0200 0.78 8 9.3 0.30 4 1.1955 7.46 7 3.78 14 0.0196 0.73 9 11.2 0.31 2 1.1758 7.80 8 4.14 16 0.0227 0.46 7 11.1 0.33 3 1.1264 7.46 9 4.39 15 0.0232 0.79 7 12.4 0.29 4 1.4447 9.98 10 4.53 17 0.0238 0.78 10 12.1 0.30 4 1.2073 6.52 11 4.74 20 0.0254 0.65 9 11.9 0.34 2 1.1100 6.77 12 5.02 24 0.0295 0.80 7 12.3 0.33 2 1.0056 5.76 13 5.23 15 0.0206 0.52 11 12.1 0.30 4 1.8748 16.52 14 5.40 27 0.0293 0.72 9 11.8 0.30 3 1.3614 8.87 15 5.46 26 0.0250 0.54 6 14.5 0.41 2 1.2225 8.24 16 5.47 29 0.0273 0.65 9 12.3 0.32 6 1.4359 8.54 17 5.67 28 0.0308 0.92 9 11.4 0.32 7 1.6725 11.11 18 6.15 26 0.0318 0.82 11 13.7 0.31 0 0.9538 4.56 19 6.54 27 0.0294 0.89 10 15.1 0.35 5 1.7330 11.38 20 6.61 29 0.0302 0.68 10 16.0 0.34 0 0.8884 4.47 Ave 4.56 19 0.0236 0.65 8 11.6 0.32 3 1.1898 7.79 +/- 1.25 7 0.0057 0.19 2 2.2 0.03 2 0.3113 2.79 Min 2.26 6 0.0098 0.26 4 7.3 0.27 0 0.7216 4.47 Max 6.61 29 0.0318 0.92 11 16.0 0.41 7 1.8748 16.52 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H VAL 31 - HG12 ILE 32 5.50 6 0.06 0.20 +++ + *+ peak 1441 Upper HB2 LEU 47 - HB VAL 71 5.26 7 0.07 0.22 + ++ ++ +* peak 2440 Upper HB2 LEU 47 - QG2 VAL 71 5.50 8 0.10 0.27 ++ *+ ++ ++ peak 2283 Upper HG LEU 47 - H PHE 50 4.17 10 0.37 0.92 ++ + ++++ +*+ peak 1734 Upper H PHE 50 - H GLY 69 5.50 8 0.09 0.46 + + +++ +*+ peak 642 Upper HB3 PHE 50 - HB ILE 63 5.47 6 0.07 0.20 * + ++ + + peak 2240 Upper HB2 GLN 51 - HA ILE 63 5.50 8 0.10 0.47 + ++ + ++ * + peak 325 Upper HG2 GLN 51 - H SER 66 4.08 8 0.08 0.25 + + ++ + +* + peak 1256 Upper HG3 GLN 51 - H ARG 52 4.16 6 0.07 0.22 +* + + + + peak 1852 Upper H PHE 53 - QG2 VAL 64 5.50 6 0.07 0.35 ++ + + * + peak 1475 Upper QD1 LEU 59 - HE3 TRP 118 4.57 6 0.07 0.30 + * ++ + + peak 449 Upper HD1 TRP 135 - H LYS 136 4.19 7 0.07 0.23 ++ * ++ ++ peak 1517 Upper HA LYS 154 - HG3 LYS 154 3.50 6 0.06 0.22 + +++ * + peak 1194 Upper HB3 LYS 154 - H LYS 155 3.20 6 0.16 0.61 + +++ + * peak 370 VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW CD1 LEU 47 - O LEU 47 2.90 9 0.13 0.29 ++ + ++++ +* VdW CG2 ILE 63 - C ILE 63 2.90 12 0.20 0.33 * +++ ++ ++ + ++ + VdW HA VAL 64 - CD PRO 65 2.60 6 0.17 0.23 +* + + + + VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.32 ++ + + + * VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.25 0.25 ++++++++++++*+++++++ VdW CG TRP 135 - C TRP 135 2.90 6 0.15 0.26 + + + +* + Angle PSI LEU 47 94.00 144.00 7 4.78 11.11 + + + + + * + Angle PSI PRO 48 136.00 156.00 8 3.62 7.80 + * ++++ ++ Angle PSI CYS 62 148.00 170.00 8 4.03 7.56 + +++ +++* Angle PHI ILE 119 -78.00 -50.00 9 4.38 9.98 ++ + * + +++ + 14 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 8.37 +/- 1.87 A (5.57..12.23 A) Average heavy atom RMSD to mean : 8.55 +/- 1.83 A (5.83..12.26 A)