Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.55 6 0.0288 0.80 24 20.5 0.32 8 1.9189 8.64 2 11.45 13 0.0355 0.94 17 21.9 0.38 8 2.0943 9.18 3 11.85 11 0.0370 1.00 18 22.6 0.34 11 1.9899 8.16 4 12.18 9 0.0356 0.93 21 24.4 0.36 10 2.0643 8.80 5 12.21 10 0.0341 0.69 21 24.8 0.33 10 2.0435 7.26 6 12.33 8 0.0341 1.07 26 24.5 0.59 7 1.9534 9.08 7 12.41 9 0.0398 1.19 18 22.4 0.37 5 1.5940 7.30 8 12.56 10 0.0383 1.22 20 21.4 0.33 15 2.4729 11.10 9 12.60 11 0.0379 0.96 22 23.4 0.33 8 2.0296 9.28 10 13.06 17 0.0421 1.14 19 22.4 0.34 5 1.7532 9.55 11 13.10 15 0.0365 0.68 22 25.5 0.34 8 2.2074 10.09 12 13.30 12 0.0359 0.49 16 25.8 0.36 16 2.7895 12.32 13 13.37 13 0.0343 0.73 30 25.8 0.41 5 1.9084 11.63 14 13.42 12 0.0338 0.56 27 26.8 0.43 11 2.2038 11.68 15 13.43 9 0.0410 1.25 23 24.5 0.33 7 1.8671 8.58 16 13.51 12 0.0350 0.57 25 26.7 0.42 8 2.1040 11.65 17 13.53 13 0.0411 1.02 20 22.9 0.32 12 2.4690 12.32 18 13.55 15 0.0397 1.10 23 23.5 0.40 8 2.0164 9.13 19 13.55 15 0.0384 0.92 27 26.4 0.33 10 2.0353 9.01 20 13.59 9 0.0418 1.26 22 23.0 0.33 11 2.1399 11.33 Ave 12.73 11 0.0370 0.93 22 24.0 0.37 9 2.0827 9.80 +/- 0.97 3 0.0033 0.23 4 1.8 0.06 3 0.2572 1.56 Min 9.55 6 0.0288 0.49 16 20.5 0.32 5 1.5940 7.26 Max 13.59 17 0.0421 1.26 30 26.8 0.59 16 2.7895 12.32 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H THR 46 - HD3 PRO 48 4.35 19 0.38 0.45 +++++++++++++++*+++ peak 308 Upper QD PHE 50 - HB VAL 71 3.78 8 0.34 0.75 + +++++ +* peak 175 Upper QE PHE 50 - H GLN 51 5.30 9 0.25 0.44 + +++++ + + * peak 1168 Upper QD1 ILE 63 - QG2 THR 115 4.53 8 0.28 0.54 + + + + ++*+ peak 1978 Upper HA ASN 86 - HB2 LEU 87 5.50 12 0.34 0.46 + ++ ++ *+ ++ +++ peak 2308 Upper HG13 ILE 102 - H MET 111 5.14 6 0.20 0.44 * ++ + + + peak 1954 Upper QG2 VAL 103 - HA SER 108 3.82 8 0.21 0.57 + + *+++ + + peak 787 Upper QG2 VAL 103 - H MET 111 3.47 6 0.12 0.41 + * ++ + + peak 262 Upper H ASP 106 - H SER 108 3.99 16 0.65 1.13 +++++++++++ * ++++ peak 453 Upper HA ALA 112 - QG1 VAL 113 4.19 6 0.36 1.26 ++ + + + * peak 2812 Upper H VAL 113 - QG1 VAL 113 3.37 6 0.18 0.62 *+ + + + + peak 892 VdW HA ASP 28 - CD PRO 29 2.60 16 0.26 0.31 ++++++ ++++ ++++ +* VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 +++++++++*++++++++++ VdW CG2 ILE 42 - CD1 ILE 42 3.00 18 0.23 0.29 ++++++++++ +++++++* VdW CG1 VAL 43 - C VAL 43 2.90 20 0.32 0.33 ++++++*+++++++++++++ VdW HG3 GLN 51 - C GLN 51 2.50 6 0.15 0.33 + + * + + + VdW N TYR 60 - HD2 PRO 61 2.45 12 0.17 0.36 ++ * + ++ ++ + +++ VdW CB TYR 60 - CD PRO 61 3.20 14 0.19 0.31 ++ ++*++ +++ + +++ VdW CG2 ILE 63 - C ILE 63 2.90 19 0.26 0.33 ++++++++*++ ++++++++ VdW HA VAL 64 - CD PRO 65 2.60 10 0.20 0.27 ++ + +++ ++*+ VdW CG2 VAL 75 - C VAL 75 2.90 6 0.12 0.29 +++ + + * VdW N VAL 79 - CG2 VAL 79 2.85 8 0.12 0.24 + ++ + *+++ VdW CG1 VAL 79 - O VAL 79 2.90 7 0.10 0.33 ++++ * ++ VdW N ILE 102 - CG2 ILE 102 2.85 11 0.21 0.25 ++ +++ ++ *+ ++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 10 0.18 0.23 +* ++++ + + ++ VdW CG1 ILE 102 - C ILE 102 2.90 20 0.30 0.33 ++++++++++*+++++++++ VdW HG12 ILE 102 - C ILE 102 2.50 15 0.26 0.34 ++ +++++++* ++ +++ VdW HG12 ILE 102 - N VAL 103 2.45 17 0.24 0.28 + +* +++++ +++++++++ VdW CG2 ILE 119 - C ILE 119 2.90 17 0.27 0.33 +++++++ * + ++++++++ VdW O ASN 120 - C LYS 121 2.80 8 0.12 0.25 + + * + + + + + VdW HA ASP 123 - CD PRO 124 2.60 10 0.17 0.29 + + * ++ +++ ++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.31 0.33 ++++++++*+++++++++++ Angle PHI SER 44 -115.00 -77.00 11 5.01 7.49 * +++ ++ + ++++ Angle PSI LEU 47 94.00 144.00 13 5.72 9.44 ++ ++++ *++++++ Angle PSI ASN 86 -49.00 -29.00 6 4.68 7.91 ++ +* + + Angle PHI ASP 88 -73.00 -53.00 7 3.92 9.15 + *+ ++ + + Angle PSI GLU 105 -55.00 -35.00 9 5.09 8.68 + + + + +++* + Angle PHI SER 108 -88.00 -50.00 10 3.87 8.58 ++ ++++ * + ++ Angle PHI LYS 110 -109.00 -67.00 19 8.57 11.68 +++++++++++++*++++ + Angle PSI LYS 110 125.00 147.00 7 4.65 9.55 + * +++ + + Angle PSI MET 117 113.00 151.00 12 5.83 10.02 + ++ *+ ++ +++ ++ Angle PHI TRP 118 -103.00 -65.00 9 5.14 11.10 +++ * ++ + + + Angle PHI ILE 119 -78.00 -50.00 7 5.44 12.32 + + ++ * + + Angle PSI ASN 120 -9.00 11.00 10 4.33 8.26 + +++ * ++ + + + 11 violated distance constraints. 21 violated van der Waals constraints. 12 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.99 +/- 2.06 A (4.01..11.14 A; 20 structures) Average heavy atom RMSD to mean : 7.14 +/- 2.07 A (4.21..11.36 A; 20 structures)