Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.02 14 0.0279 0.60 13 22.0 0.41 11 2.7466 17.13 2 14.12 13 0.0310 1.07 15 25.1 0.34 15 3.0534 17.16 3 14.21 10 0.0322 1.18 18 24.6 0.41 13 2.7333 15.13 4 14.32 18 0.0314 0.55 18 25.9 0.42 16 2.7765 13.69 5 14.62 18 0.0345 0.94 19 24.5 0.31 11 2.5991 14.12 6 14.88 18 0.0333 0.72 19 26.0 0.36 14 2.6898 15.86 7 15.94 17 0.0321 0.54 18 28.1 0.37 17 3.2426 22.53 8 16.06 24 0.0356 0.67 21 26.4 0.37 15 2.7471 13.30 9 16.65 19 0.0354 1.18 20 27.7 0.35 20 2.9550 13.32 10 16.74 23 0.0373 0.93 23 26.8 0.37 14 2.7294 17.39 11 16.76 20 0.0326 0.57 21 28.1 0.47 10 3.2236 20.96 12 16.77 12 0.0341 1.08 20 29.4 0.48 18 2.9956 15.07 13 16.94 17 0.0379 1.06 20 26.4 0.32 14 2.7532 20.77 14 16.97 17 0.0352 1.13 22 27.7 0.34 18 3.2053 17.80 15 17.14 14 0.0364 0.93 20 27.6 0.39 19 2.9747 17.41 16 17.16 15 0.0357 1.11 24 26.8 0.42 17 3.0137 15.25 17 17.17 19 0.0392 1.24 18 24.9 0.41 14 2.6959 14.67 18 17.32 23 0.0383 1.16 17 26.8 0.33 17 2.9361 15.32 19 17.35 22 0.0361 0.68 26 28.5 0.39 18 2.9625 14.58 20 17.46 19 0.0382 1.05 17 26.5 0.44 14 2.8691 18.00 Ave 16.03 18 0.0347 0.92 19 26.5 0.39 15 2.8951 16.47 +/- 1.45 4 0.0028 0.24 3 1.7 0.05 3 0.1860 2.54 Min 12.02 10 0.0279 0.54 13 22.0 0.31 10 2.5991 13.30 Max 17.46 24 0.0392 1.24 26 29.4 0.48 20 3.2426 22.53 Cut 0.30 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 LEU 17 - H ASN 19 5.50 20 0.47 0.64 +++++++++*++++++++++ peak 216 Upper HB3 HIS 18 - H SER 81 5.50 8 0.27 0.52 +* ++ ++ ++ peak 490 Upper HD2 HIS 18 - QG1 VAL 79 4.85 8 0.17 0.50 +* ++ ++ ++ peak 688 Upper HD2 HIS 18 - QG2 VAL 79 4.10 7 0.16 0.56 + +* ++ ++ peak 498 Upper HG LEU 36 - HB2 ASN 86 5.50 9 0.22 0.58 *+ + ++ + + + + peak 1870 Upper HA ILE 42 - HB VAL 75 4.27 19 0.75 1.24 ++++ +++++++++++*+++ peak 2836 Upper HD2 ARG 58 - HH2 TRP 118 5.16 12 0.30 0.44 +*++ + ++++++ + peak 702 Upper HA LEU 59 - HB3 TYR 60 3.98 9 0.34 0.60 * ++ + + + ++ + peak 3435 Upper QD2 LEU 59 - HB3 TYR 60 5.50 7 0.18 0.53 * + + + ++ + peak 3441 Upper QD2 LEU 59 - QD TYR 60 5.03 16 0.50 0.73 + ++++++++ +* + ++++ peak 701 Upper H ILE 63 - HB2 TRP 118 4.09 16 0.37 0.56 ++++ ++++ ++*+ ++++ peak 984 Upper QE TYR 95 - QD1 ILE 119 4.73 6 0.26 0.45 + +*+ + + peak 509 Upper HA GLU 96 - HB ILE 119 5.50 19 0.47 0.90 ++++++ ++++++*++++++ peak 1998 Upper HA MET 126 - QE MET 126 4.13 6 0.19 0.37 + *++ + + peak 4391 Upper H LYS 140 - HA LYS 141 4.73 20 0.37 0.40 +++++++*++++++++++++ peak 1980 VdW CA LEU 17 - CD1 LEU 17 3.00 6 0.08 0.26 + +* ++ + VdW HD2 HIS 18 - O VAL 79 2.30 6 0.09 0.26 + +* ++ + VdW HA ASP 28 - CD PRO 29 2.60 18 0.24 0.28 +++ ++ ++++++++++*++ VdW CG MET 35 - C MET 35 2.90 13 0.17 0.24 + ++ ++++ *+++ ++ VdW O LEU 36 - CB ASP 37 2.90 20 0.30 0.42 +++*++++++++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.30 0.30 ++++*+++++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 8 0.12 0.25 ++ + + + + + * VdW HA ILE 42 - O VAL 75 2.30 18 0.26 0.35 +++ ++++*+++++ +++++ VdW CG1 VAL 43 - C VAL 43 2.90 14 0.24 0.31 +*+ ++ +++++++++ VdW CB TYR 60 - HD2 PRO 61 2.60 11 0.21 0.34 *+ + ++ ++++ + + VdW HB3 TYR 60 - HD2 PRO 61 2.00 16 0.27 0.44 + ++++++++ ++ + +++* VdW N VAL 79 - CG2 VAL 79 2.85 8 0.10 0.25 ++ ++ +* ++ VdW O GLU 91 - HB2 TYR 95 2.30 6 0.14 0.24 ++ + * + + VdW CG1 VAL 103 - C VAL 103 2.90 11 0.16 0.32 + +++++ +*+++ VdW O ARG 104 - O ASN 107 2.60 19 0.31 0.36 +++++++++*++ +++++++ VdW CG2 THR 115 - C THR 115 2.90 7 0.17 0.28 + + + +++* VdW HG2 MET 117 - C MET 117 2.50 6 0.12 0.37 ++ +++ * VdW O ASN 120 - C LYS 121 2.80 18 0.31 0.42 +++ ++++++++ ++*++++ VdW HA ASP 123 - CD PRO 124 2.60 17 0.24 0.31 + +*+ +++++++++++++ VdW CG2 ILE 144 - C ILE 144 2.90 7 0.14 0.33 +*++ ++ + VdW CG2 ILE 150 - C ILE 150 2.90 12 0.22 0.26 + + +++ ++ * ++ ++ Angle PSI LEU 17 123.00 153.00 16 6.36 8.84 *++++++++++ ++ +++ Angle PHI VAL 34 -81.00 -61.00 16 6.95 9.99 ++*+ +++++ + ++++++ Angle PSI MET 35 -35.00 -15.00 14 6.75 15.75 ++++ +++*+ + ++++ Angle PHI LEU 36 -115.00 -83.00 19 8.54 11.98 +++*+++++ ++++++++++ Angle PSI LEU 36 -34.00 10.00 20 14.96 22.53 ++++++*+++++++++++++ Angle PSI THR 39 120.00 150.00 17 6.19 9.98 ++++ +++++++++++ * + Angle PSI PRO 40 116.00 150.00 6 4.28 7.05 ++ * + + + Angle PSI LEU 47 94.00 144.00 12 5.87 11.75 ++ + ++ + + + +*+ + Angle PSI CYS 62 148.00 170.00 20 14.51 20.96 ++++++++++*+++++++++ Angle PHI ILE 63 -151.00 -129.00 17 8.72 16.65 +++ ++++++*+ ++++ ++ Angle PSI LEU 76 104.00 128.00 10 4.82 8.64 ++ * +++ +++ + Angle PHI ASN 93 -85.00 -59.00 18 6.14 8.50 + +++++++ +++++++*++ Angle PSI MET 117 116.00 154.00 19 8.91 14.51 ++++++++++++ ++*++++ Angle PHI TRP 118 -129.00 -69.00 19 11.96 16.02 ++++++++++*+ +++++++ Angle PSI ASN 120 -9.00 11.00 14 6.69 11.07 ++ + ++++ *+ +++++ 15 violated distance constraints. 15 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.53 +/- 0.12 A (0.37..0.81 A; 20 structures) Average heavy atom RMSD to mean : 1.06 +/- 0.09 A (0.92..1.23 A; 20 structures)