Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.11 18 0.0152 0.39 11 12.3 0.33 1 1.2225 5.42 2 4.57 19 0.0158 0.38 12 14.0 0.33 0 1.1008 4.95 3 4.74 18 0.0167 0.44 11 14.4 0.33 3 1.2296 7.35 4 4.76 25 0.0192 0.46 10 13.2 0.32 1 1.1762 5.32 5 4.91 18 0.0165 0.48 12 14.7 0.37 4 1.3077 6.24 6 5.47 26 0.0219 0.51 13 14.3 0.33 2 1.1918 6.16 7 5.58 26 0.0213 0.48 11 14.5 0.36 3 1.2333 6.50 8 5.66 34 0.0233 0.47 12 15.2 0.35 3 1.2559 6.05 9 5.71 25 0.0221 0.57 13 14.3 0.33 3 1.2924 7.59 10 6.25 37 0.0237 0.52 13 15.9 0.33 1 1.2020 5.93 11 6.40 23 0.0220 0.48 11 16.7 0.31 7 1.6569 8.51 12 6.51 32 0.0251 0.72 14 15.6 0.33 4 1.4755 6.99 13 6.64 41 0.0277 0.86 11 14.9 0.37 2 1.3045 5.59 14 6.67 34 0.0255 0.83 13 15.7 0.34 5 1.5167 10.61 15 6.72 31 0.0267 0.94 12 15.9 0.30 3 1.2675 6.40 16 6.92 26 0.0254 0.87 15 15.7 0.37 3 1.3187 7.08 17 7.14 41 0.0233 0.45 20 16.8 0.39 5 1.5732 8.37 18 7.18 29 0.0262 0.86 18 17.0 0.33 3 1.2305 5.76 19 7.21 39 0.0239 0.54 15 19.5 0.33 4 1.4810 7.64 20 7.22 37 0.0279 0.83 12 16.4 0.35 5 1.6037 8.69 Ave 6.02 29 0.0225 0.60 13 15.4 0.34 3 1.3320 6.86 +/- 0.97 8 0.0038 0.18 2 1.5 0.02 2 0.1556 1.37 Min 4.11 18 0.0152 0.38 10 12.3 0.30 0 1.1008 4.95 Max 7.22 41 0.0279 0.94 20 19.5 0.39 7 1.6569 10.61 Cut 0.10 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG1 VAL 20 - HG LEU 87 3.16 6 0.06 0.15 + ++ + +* peak 1818 Upper H ILE 42 - QG2 VAL 43 5.25 12 0.08 0.14 ++ +* + +++++++ peak 2960 Upper HD3 PRO 48 - HA ILE 102 4.21 7 0.07 0.24 + +* ++ ++ peak 300 Upper H PHE 50 - QG2 ILE 63 5.50 13 0.12 0.26 +*+ +++++ + ++ + + peak 1735 Upper H PHE 50 - HB VAL 71 3.87 14 0.12 0.26 + + +++ +++++++*+ peak 1731 Upper HB3 GLN 51 - QE PHE 53 4.34 6 0.09 0.21 + + + + * + peak 183 Upper QD1 LEU 59 - HZ2 TRP 118 4.00 10 0.11 0.38 ++ + + ++ + *++ peak 536 Upper QD2 LEU 59 - QG1 VAL 64 4.41 9 0.13 0.57 + + ++ *+ + + + peak 2193 Upper QD2 LEU 59 - H ASP 123 5.10 6 0.07 0.29 + + + *++ peak 2200 Upper HB3 CYS 62 - HZ3 TRP 118 4.95 6 0.04 0.16 + + + +* + peak 2555 Upper HA ILE 63 - QG2 VAL 64 4.75 8 0.13 0.51 ++ * + + + + + peak 361 Upper HG12 ILE 63 - HA MET 117 5.50 14 0.13 0.34 ++++++ + +++++ + * peak 2746 Upper QD1 ILE 63 - QG1 VAL 64 4.95 6 0.06 0.21 + + + * + + peak 2658 Upper QD1 ILE 63 - H VAL 71 5.29 6 0.10 0.26 + * ++ + + peak 1783 Upper QG1 VAL 64 - HD1 TRP 118 4.61 10 0.11 0.31 ++ + +++++ + * peak 305 Upper H LEU 76 - HG LEU 76 3.70 9 0.09 0.24 + + + ++ + + *+ peak 683 Upper HB3 LEU 76 - HA MET 77 5.24 9 0.07 0.20 + + + +* + + ++ peak 529 Upper HA VAL 79 - HB2 LEU 84 5.50 12 0.13 0.30 ++ + + *++ + ++ + + peak 576 Upper HA ASN 86 - HB2 LEU 87 5.50 20 0.32 0.44 +++++++++++++++*++++ peak 2308 Upper HA ASN 86 - HB3 LEU 87 5.50 8 0.08 0.15 +++ + + * ++ peak 638 Upper HB2 ASN 86 - HB VAL 90 4.76 7 0.06 0.17 + * + + ++ + peak 1866 Upper HB ILE 102 - H VAL 103 3.72 8 0.06 0.12 + + + *+ +++ peak 1116 Upper H VAL 103 - QG2 VAL 103 3.75 13 0.12 0.16 ++ ++++ ++++ + +* peak 1117 Upper H ARG 104 - H SER 108 5.09 11 0.09 0.16 ++ + ++ + +*++ + peak 615 Upper H ASP 106 - H SER 108 5.09 16 0.21 0.29 +++++++* ++++++++ peak 608 Upper HB3 LYS 114 - HD3 LYS 114 2.40 6 0.11 0.46 * + +++ + peak 1428 Upper HB3 LYS 121 - H ASP 123 5.50 10 0.15 0.72 + ++ * ++++++ peak 747 Upper H ARG 137 - HG LEU 138 5.50 15 0.30 0.45 +++ ++++++ ++ *+++ peak 1140 Upper HG3 ARG 137 - H LEU 138 3.57 6 0.07 0.19 + + + + * + peak 994 VdW HA ASP 28 - CD PRO 29 2.60 11 0.21 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 0.22 0.26 ++++++ ++++ +++++++* VdW CG1 VAL 43 - C VAL 43 2.90 20 0.26 0.30 ++++++*+++++++++++++ VdW N TYR 60 - HD2 PRO 61 2.45 10 0.18 0.37 +++ + + *++++ VdW CB TYR 60 - CD PRO 61 3.20 15 0.21 0.35 +++++ +* + +++ ++++ VdW CG2 ILE 63 - C ILE 63 2.90 12 0.21 0.33 ++ ++ + +++ ++ +* VdW CG1 VAL 64 - C VAL 64 2.90 8 0.13 0.33 *+ + + + + + + VdW CG2 ILE 102 - CD1 ILE 102 3.00 13 0.15 0.24 ++* ++++ +++ + ++ VdW CG1 ILE 102 - C ILE 102 2.90 10 0.22 0.32 + + ++ ++++* + VdW HG12 ILE 102 - C ILE 102 2.50 7 0.11 0.29 + ++ ++ +* VdW CG2 ILE 119 - C ILE 119 2.90 18 0.24 0.27 ++++++ ++ *+++++++++ VdW O ASN 120 - C LYS 121 2.80 6 0.12 0.35 + + + + * + VdW CG2 ILE 144 - C ILE 144 2.90 12 0.25 0.33 ++ +++++* + + + + Angle PSI MET 35 -35.00 -15.00 6 2.52 8.87 + + + * + + Angle PSI LEU 47 94.00 144.00 10 4.14 6.40 + + ++++ ++ * + Angle PSI ASN 120 -9.00 11.00 8 4.26 8.37 + + ++ + *++ 29 violated distance constraints. 14 violated van der Waals constraints. 3 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 5.36 +/- 2.16 A (2.62..12.15 A; 20 structures) Average heavy atom RMSD to mean : 5.61 +/- 2.12 A (3.03..12.41 A; 20 structures)