Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.44 17 0.0135 0.25 7 12.3 0.30 2 1.2884 7.21 2 4.18 17 0.0178 0.45 10 11.9 0.33 5 1.4347 8.12 3 4.19 23 0.0197 0.52 9 12.2 0.30 0 1.0137 4.93 4 4.72 28 0.0205 0.61 8 13.5 0.33 3 1.1565 7.73 5 4.73 24 0.0190 0.33 14 13.6 0.33 0 0.9077 4.32 6 4.82 31 0.0199 0.43 11 14.2 0.30 3 1.3538 9.66 7 5.12 27 0.0220 0.57 11 12.6 0.32 3 1.4810 11.16 8 5.17 18 0.0174 0.44 15 14.0 0.41 1 1.1137 6.92 9 5.27 28 0.0196 0.46 10 15.1 0.33 2 1.4042 5.68 10 5.38 19 0.0174 0.40 18 15.0 0.41 2 1.1610 6.69 11 5.59 26 0.0228 0.55 12 14.8 0.31 3 1.3127 7.54 12 5.60 34 0.0231 0.45 11 14.5 0.31 5 1.4271 7.68 13 5.98 25 0.0232 0.73 15 14.8 0.30 5 1.5151 9.36 14 6.11 24 0.0209 0.40 14 16.2 0.40 5 1.5217 9.24 15 6.32 33 0.0270 0.75 10 15.5 0.31 5 1.6199 10.62 16 6.52 40 0.0262 0.58 11 16.6 0.30 6 1.5478 7.68 17 6.59 33 0.0263 0.72 13 16.0 0.33 4 1.4351 8.32 18 6.77 26 0.0205 0.38 14 16.2 0.33 7 2.2151 13.15 19 6.90 42 0.0258 0.53 15 16.9 0.46 3 1.4270 8.87 20 7.27 34 0.0231 0.43 13 16.6 0.33 5 2.4423 22.38 Ave 5.53 27 0.0213 0.50 12 14.6 0.34 3 1.4389 8.86 +/- 1.00 7 0.0034 0.13 3 1.5 0.04 2 0.3494 3.71 Min 3.44 17 0.0135 0.25 7 11.9 0.30 0 0.9077 4.32 Max 7.27 42 0.0270 0.75 18 16.9 0.46 7 2.4423 22.38 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - HB3 LEU 17 5.50 7 0.05 0.15 + ++ * + + + peak 83 Upper HD2 HIS 18 - HA THR 80 4.48 11 0.12 0.26 ++ + ++ * +++++ peak 500 Upper QG2 VAL 20 - H LYS 114 3.99 11 0.12 0.33 ++*+++ +++++ peak 1204 Upper H VAL 31 - HG12 ILE 32 5.50 11 0.11 0.20 + *+ + ++ + ++++ peak 1441 Upper HA VAL 31 - QG2 VAL 34 4.16 8 0.10 0.36 ++ + ++ + * + peak 2661 Upper HB VAL 31 - H ASN 33 5.50 20 0.20 0.34 ++++++++++++++++*+++ peak 2698 Upper QG2 VAL 31 - HB ILE 32 5.50 9 0.09 0.22 ++ +++ + + *+ peak 2668 Upper HG LEU 47 - H PHE 50 4.17 7 0.19 0.72 + ++ +* ++ peak 1734 Upper QD1 LEU 47 - QG1 VAL 71 4.47 6 0.05 0.22 + ++ + +* peak 2144 Upper QD2 LEU 47 - HG3 PRO 48 5.01 9 0.13 0.33 + +++ ++ ++* peak 2480 Upper H PHE 50 - H GLY 69 5.26 6 0.07 0.27 + + + +* + peak 642 Upper H PHE 50 - HA3 GLY 69 5.26 6 0.07 0.35 + + +++ * peak 368 Upper HB3 PHE 50 - HB ILE 63 5.50 19 0.22 0.36 ++++++++++++++++ *++ peak 2240 Upper QD PHE 50 - QD1 ILE 63 4.43 7 0.07 0.18 + *++ + ++ peak 2742 Upper HB2 LEU 59 - HZ2 TRP 118 5.50 6 0.05 0.20 ++ + + +* peak 543 Upper QD2 LEU 59 - QG1 VAL 64 4.45 11 0.12 0.36 + + ++ + ++*+ + + peak 2193 Upper HA ASN 86 - HB2 LEU 87 5.50 20 0.29 0.42 ++*+++++++++++++++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 20 0.14 0.17 ++++++++++++++++++*+ peak 638 Upper HG13 ILE 102 - H MET 111 5.19 14 0.11 0.16 ++ + *+ +++++ ++ ++ peak 1954 Upper HZ2 TRP 118 - H ASP 123 3.76 9 0.11 0.36 * + + ++ +++ + peak 544 VdW CG HIS 18 - C HIS 18 2.90 20 0.23 0.25 +++*++++++++++++++++ VdW CG1 VAL 20 - C VAL 20 2.90 12 0.19 0.33 +*+++ ++ +++ + + VdW HA ASP 28 - CD PRO 29 2.60 20 0.29 0.31 ++++++++++++++*+++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++*+++++++++++++++++ VdW CD1 LEU 47 - C LEU 47 3.10 7 0.10 0.32 + ++ ++ +* VdW HA VAL 64 - CD PRO 65 2.60 8 0.17 0.25 + ++ * +++ + VdW CG1 VAL 64 - C VAL 64 2.90 6 0.09 0.29 + * +++ + VdW N VAL 79 - CG2 VAL 79 2.85 9 0.16 0.24 + ++ + + + ++* VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.25 0.25 ++++++++++++++++++*+ VdW CG2 ILE 119 - C ILE 119 2.90 19 0.26 0.30 ++++++++++++*++ ++++ VdW CG HIS 139 - C HIS 139 2.90 7 0.09 0.25 + + * + + ++ VdW CG2 ILE 144 - C ILE 144 2.90 19 0.30 0.33 +++ +++++*++++++++++ Angle PSI PRO 48 133.00 151.00 8 2.85 6.59 + ++ +*+++ Angle PSI CYS 62 148.00 170.00 12 5.81 13.15 + + ++ +++ +++*+ Angle PHI ILE 63 -151.00 -129.00 10 4.84 11.63 + ++ ++ +++*+ Angle PHI ILE 119 -78.00 -50.00 8 4.16 10.62 + + +++* + + 20 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 10.04 +/- 2.32 A (6.55..13.78 A) Average heavy atom RMSD to mean : 10.30 +/- 2.41 A (6.92..14.04 A)