Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.54 2 0.0094 0.25 8 9.7 0.30 2 1.0085 5.61 2 3.09 12 0.0163 0.39 7 10.1 0.35 1 1.0016 5.84 3 3.47 11 0.0145 0.41 6 11.9 0.31 4 1.3365 5.67 4 3.80 10 0.0155 0.39 7 12.8 0.30 2 1.4142 6.88 5 3.95 15 0.0147 0.25 10 12.6 0.30 2 1.3918 6.62 6 4.10 29 0.0254 0.48 4 10.3 0.30 5 1.5909 9.31 7 4.29 8 0.0130 0.27 11 13.2 0.39 5 1.4127 6.93 8 4.40 17 0.0162 0.33 10 14.0 0.31 4 1.6000 6.72 9 4.54 26 0.0226 0.46 9 13.7 0.31 2 1.3349 8.82 10 4.86 18 0.0256 0.63 8 11.7 0.49 1 1.2102 8.38 11 5.12 23 0.0247 0.50 6 14.9 0.30 6 1.7285 6.02 12 5.40 22 0.0237 0.56 9 14.9 0.35 8 1.6958 8.41 13 5.76 39 0.0290 0.50 3 14.9 0.30 8 2.0028 10.09 14 5.83 23 0.0257 0.65 11 15.2 0.31 2 1.8276 18.55 15 6.00 22 0.0289 0.61 10 13.7 0.45 7 1.7049 8.64 16 6.25 14 0.0239 0.57 13 15.0 0.40 4 1.8265 16.08 17 6.44 37 0.0326 0.63 12 14.9 0.30 7 1.6329 7.72 18 6.65 27 0.0223 0.45 19 18.7 0.35 5 1.6396 8.52 19 7.30 28 0.0320 0.79 10 16.4 0.37 7 1.7158 8.19 20 8.02 40 0.0356 0.50 15 18.1 0.30 4 1.6303 11.47 Ave 5.09 21 0.0226 0.48 9 13.8 0.34 4 1.5353 8.72 +/- 1.41 10 0.0071 0.14 4 2.4 0.05 2 0.2596 3.25 Min 2.54 2 0.0094 0.25 3 9.7 0.30 1 1.0016 5.61 Max 8.02 40 0.0356 0.79 19 18.7 0.49 8 2.0028 18.55 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H MET 35 - HG LEU 36 5.50 7 0.09 0.36 + ++ + + *+ peak 1020 Upper HB3 GLU 41 - H ILE 42 4.24 13 0.10 0.15 ++++++ * ++ ++++ peak 54 Upper H VAL 43 - QB ALA 45 5.50 10 0.11 0.20 + +++++ ++ + * peak 1407 Upper HB2 ASN 86 - HD21 ASN 162 5.50 8 0.12 0.24 + +*+ + ++ + peak 2136 Upper HB VAL 98 - H ASN 162 3.90 7 0.11 0.42 + ++++ * + peak 686 Upper H GLY 101 - HB ILE 102 5.50 8 0.16 0.41 +* ++ + + ++ peak 978 Upper HA3 GLY 101 - H VAL 113 4.78 8 0.07 0.17 + + +* + +++ peak 901 Upper QD1 ILE 102 - HA ALA 112 4.55 11 0.13 0.26 + ++ +++ + + +*+ peak 1961 Upper H ASP 125 - H MET 126 3.66 6 0.09 0.56 + +*+ + + peak 733 VdW HA THR 39 - CD PRO 40 2.60 19 0.30 0.30 ++++++++++*+++++++ + VdW CG1 ILE 42 - C ILE 42 2.90 10 0.19 0.26 ++ + + ++ + + * + VdW HG12 ILE 42 - C ILE 42 2.50 10 0.20 0.27 ++ + + *+ + ++ + VdW HA VAL 64 - CD PRO 65 2.60 9 0.17 0.25 + + + ++ + + + * VdW CG1 VAL 64 - C VAL 64 2.90 8 0.12 0.31 + + + +* + + + VdW CG2 ILE 102 - CD1 ILE 102 3.00 12 0.14 0.24 + ++ +*+ + ++ +++ VdW CG1 ILE 102 - C ILE 102 2.90 8 0.20 0.29 + ++ + *+++ VdW CG2 ILE 150 - C ILE 150 2.90 6 0.15 0.27 + + + *+ + Angle PHI PHE 21 -129.00 -95.00 6 3.83 8.31 + + + ++* Angle PSI THR 39 120.00 150.00 6 3.84 6.93 + + ++* + Angle PSI ILE 42 123.00 143.00 11 5.20 8.64 + ++++ ++ * +++ Angle PSI LEU 47 94.00 144.00 17 7.01 18.55 +++ ++ +++++*++++++ Angle PSI TRP 135 -52.00 -32.00 6 2.33 6.93 ++ * + ++ 9 violated distance constraints. 5 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.11 +/- 2.28 A (2.08..10.38 A) Average heavy atom RMSD to mean : 4.72 +/- 2.20 A (2.86..10.84 A)