Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.61 25 0.0193 0.40 6 11.3 0.30 1 1.1491 5.03 2 4.29 30 0.0199 0.29 8 13.7 0.29 1 1.2276 5.91 3 4.47 29 0.0210 0.49 9 12.4 0.30 3 1.3908 8.45 4 5.43 34 0.0238 0.58 10 14.3 0.30 5 1.4785 6.38 5 5.45 37 0.0239 0.62 12 14.3 0.32 2 1.3777 6.46 6 5.96 31 0.0243 0.57 14 14.9 0.33 5 1.5919 6.69 7 6.04 34 0.0261 0.61 12 15.7 0.30 2 1.4188 5.82 8 6.08 32 0.0258 0.50 13 15.0 0.32 4 1.5819 7.68 9 6.79 33 0.0285 0.72 13 15.3 0.30 6 1.7173 10.48 10 6.98 42 0.0286 0.55 12 16.6 0.30 4 1.9336 15.83 11 7.09 36 0.0296 0.76 15 15.6 0.34 4 1.4616 7.06 12 7.25 46 0.0308 0.57 15 16.8 0.33 4 1.4861 8.56 13 7.32 35 0.0289 0.60 18 17.5 0.32 4 1.6087 6.82 14 7.67 33 0.0337 1.06 18 15.7 0.46 1 1.3109 9.49 15 7.85 47 0.0327 0.98 14 18.2 0.40 2 1.4341 7.79 16 7.90 52 0.0296 0.58 17 18.6 0.31 6 1.7535 7.84 17 8.19 39 0.0294 0.52 17 19.2 0.33 4 1.7646 8.96 18 8.25 41 0.0353 0.76 14 17.1 0.30 5 1.7642 9.77 19 8.77 54 0.0350 0.73 10 17.9 0.30 9 2.4312 13.10 20 8.92 61 0.0352 0.81 13 19.5 0.29 8 2.0736 8.44 Ave 6.72 39 0.0281 0.63 13 16.0 0.32 4 1.5978 8.33 +/- 1.47 9 0.0049 0.18 3 2.1 0.04 2 0.2953 2.50 Min 3.61 25 0.0193 0.29 6 11.3 0.29 1 1.1491 5.03 Max 8.92 61 0.0353 1.06 18 19.5 0.46 9 2.4312 15.83 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 PHE 21 - H TYR 23 5.50 8 0.13 0.73 + + + + ++*+ peak 1790 Upper H VAL 22 - QG2 VAL 75 4.83 6 0.06 0.21 + ++ ++ * peak 1502 Upper H VAL 31 - HG12 ILE 32 5.50 6 0.08 0.21 + *+++ + peak 1441 Upper H ILE 32 - QD2 LEU 36 4.55 18 0.22 0.32 ++*++ +++++++++++ ++ peak 384 Upper HB ILE 32 - H LEU 36 5.50 8 0.09 0.35 + + *+ ++ ++ peak 175 Upper HG12 ILE 32 - QD2 LEU 36 3.41 10 0.18 0.73 ++ + +++++* + peak 176 Upper H MET 35 - HG LEU 36 5.50 8 0.14 0.44 + + *++ ++ + peak 1020 Upper HG3 PRO 40 - QD1 ILE 42 4.13 12 0.10 0.26 + ++ + +++++++ * peak 211 Upper HB ILE 42 - HA LYS 74 5.50 17 0.19 0.31 +++++ +++++*++++ + + peak 2377 Upper QD1 ILE 42 - H VAL 43 3.24 7 0.13 0.64 + + + + + *+ peak 1397 Upper HA VAL 43 - H VAL 75 5.44 6 0.07 0.20 + + + * + + peak 834 Upper H ALA 45 - HD3 LYS 74 4.26 9 0.08 0.48 + ++ +++ + *+ peak 1391 Upper H THR 46 - QG2 VAL 75 5.40 7 0.07 0.17 + + + ++* + peak 508 Upper H THR 46 - HB3 GLU 105 5.46 8 0.06 0.16 ++ + * ++ + + peak 511 Upper HG LEU 47 - H PHE 50 4.07 10 0.31 0.81 ++++ + + + + + * peak 1734 Upper QD1 LEU 47 - QG1 VAL 71 3.62 10 0.10 0.22 *+++ + + + + + + peak 1767 Upper QD1 LEU 47 - HB THR 115 5.50 9 0.06 0.19 ++++ + + * + + peak 2141 Upper H PHE 50 - H GLY 69 5.50 11 0.10 0.20 ++++ + + + +* + + peak 642 Upper H PHE 50 - HB VAL 71 3.77 7 0.14 1.06 ++ + + *+ + peak 1731 Upper HB3 PHE 50 - HB3 GLN 51 5.41 9 0.09 0.26 *++ + ++ + + + peak 2240 HB3 PHE 50 - HB ILE 63 Upper QE PHE 50 - HG12 ILE 63 4.04 12 0.10 0.16 ++ + ++++++ ++* peak 252 Upper HB2 GLN 51 - HA PRO 65 4.72 17 0.14 0.23 +++++++++++*+ + +++ peak 366 Upper HG13 ILE 63 - QG2 VAL 71 4.19 7 0.08 0.24 +* + + + + + peak 1720 Upper QG1 VAL 79 - H LEU 84 4.23 15 0.14 0.32 +++ + ++ +++ +++*+ + peak 197 Upper H GLU 85 - HG LEU 87 4.89 9 0.11 0.26 + +* + ++ + + + peak 468 Upper QD2 LEU 87 - QG2 ILE 119 3.44 8 0.13 0.55 + ++ + * + + + peak 644 Upper H GLY 101 - HB ILE 102 5.50 10 0.10 0.16 ++ + + *+ +++ + peak 978 Upper H GLY 101 - HA ALA 112 5.50 8 0.09 0.17 + +++ * ++ + peak 974 Upper HG13 ILE 102 - H MET 111 5.50 20 0.21 0.27 ++++++++++++*+++++++ peak 1954 Upper QD1 ILE 102 - HA ALA 112 5.50 18 0.15 0.26 ++ +++++++*++++++++ peak 853 Upper QG2 VAL 103 - HA SER 108 3.42 12 0.11 0.16 ++++++ + *++++ peak 787 Upper HB2 ARG 104 - H ASP 106 4.08 12 0.10 0.19 ++ + + +++++ +* + peak 446 Upper HG2 ARG 104 - H ASP 106 4.85 6 0.05 0.24 + + *+++ peak 454 Upper H ASP 106 - H SER 108 5.22 8 0.10 0.25 + + + +* ++ + peak 608 Upper H ASN 107 - H SER 108 2.85 20 0.38 0.52 +++++++++++*++++++++ peak 424 Upper HB2 LYS 114 - HA TYR 116 5.50 15 0.16 0.26 ++++++ ++ ++*++++ peak 875 Upper HB3 LYS 114 - HA TYR 116 5.50 20 0.25 0.45 +++++++*++++++++++++ peak 882 Upper HA ARG 137 - QD1 LEU 138 5.50 7 0.06 0.16 +* ++ + + + peak 1001 VdW N TYR 23 - CG TYR 23 2.85 6 0.12 0.21 +*+ + + + VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 *+++++++++++++++++++ VdW CG2 ILE 42 - CD1 ILE 42 3.00 10 0.19 0.25 * ++ ++++ + + + VdW CG1 ILE 42 - C ILE 42 2.90 12 0.22 0.32 + +*+ + +++++ ++ VdW HG12 ILE 42 - N VAL 43 2.45 7 0.16 0.24 + *++++ + VdW CD1 ILE 42 - C ILE 42 3.10 9 0.16 0.26 + ++ + + ++* + VdW CD1 LEU 47 - C LEU 47 3.10 10 0.15 0.31 ++*+ + + + + + + VdW HA VAL 64 - CD PRO 65 2.60 8 0.18 0.22 + + ++ + + + * VdW CG1 VAL 71 - C VAL 71 2.90 12 0.21 0.30 ++*+ +++++ + + + VdW CG2 ILE 102 - CD1 ILE 102 3.00 20 0.25 0.26 +++++++++++++++++*++ VdW H TRP 118 - CG TRP 118 2.55 7 0.09 0.31 + + + + * + + VdW CG2 ILE 119 - C ILE 119 2.90 13 0.20 0.33 ++ ++ + + ++++* + + Angle PSI PRO 48 136.00 156.00 8 3.25 6.02 + ++ * + + + + Angle PHI PHE 50 -149.00 -103.00 6 2.85 8.31 ++ + + + * Angle PSI THR 99 127.00 151.00 7 4.24 6.18 + + + * + ++ Angle PHI TYR 116 -125.00 -97.00 10 4.99 6.85 + + ++++ ++ * + 38 violated distance constraints. 4 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 4.90 +/- 2.19 A (2.78..11.02 A) Average heavy atom RMSD to mean : 5.41 +/- 2.19 A (3.24..11.59 A)