Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 59.03 4 0.0835 1.78 49 42.9 0.37 28 3.7911 20.03 2 59.83 7 0.0881 2.04 29 36.3 0.32 28 3.6793 15.64 3 60.24 7 0.0856 2.08 43 41.1 0.53 31 3.7367 18.32 4 60.68 5 0.0848 1.74 46 45.2 0.51 31 3.7401 16.50 5 60.92 9 0.0863 1.72 39 41.5 0.41 26 3.8830 16.26 6 61.30 6 0.0859 1.77 41 42.7 0.45 29 3.9130 22.22 7 61.40 8 0.0867 2.01 35 42.9 0.38 31 4.0518 20.98 8 61.74 8 0.0873 1.99 44 41.7 0.45 24 3.5641 14.61 9 62.25 6 0.0876 1.74 43 42.4 0.44 26 3.6194 16.85 10 62.66 9 0.0850 1.86 48 44.4 0.50 29 4.5623 27.44 11 63.40 8 0.0887 1.93 39 44.0 0.55 30 3.5491 15.02 12 63.69 8 0.0884 2.01 45 43.7 0.37 27 3.6687 18.83 13 64.63 5 0.0885 1.96 41 45.3 0.41 36 3.7928 14.55 14 64.95 7 0.0885 1.86 44 44.8 0.41 33 3.9920 15.24 15 65.02 8 0.0887 1.94 36 46.2 0.37 38 4.0870 16.39 16 66.08 7 0.0894 2.03 51 46.7 0.43 32 3.8867 13.86 17 66.91 12 0.0912 2.04 47 43.3 0.51 28 3.5189 16.66 18 67.07 6 0.0881 1.63 62 49.1 0.46 31 4.1475 16.17 19 67.47 8 0.0895 1.95 52 46.7 0.51 35 4.0704 16.21 20 67.71 9 0.0910 1.90 51 45.6 0.43 28 3.8061 14.89 Ave 63.35 7 0.0876 1.90 44 43.8 0.44 30 3.8530 17.33 +/- 2.68 2 0.0020 0.13 7 2.6 0.06 3 0.2448 3.18 Min 59.03 4 0.0835 1.63 29 36.3 0.32 24 3.5189 13.86 Max 67.71 12 0.0912 2.08 62 49.1 0.55 38 4.5623 27.44 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 18 - HE1 HIS 18 4.19 13 1.48 2.08 +* ++ ++++ +++ ++ peak 706 Upper HB2 ASN 19 - QG2 VAL 20 3.75 13 0.98 1.26 *+ + ++++ ++ + + ++ peak 123 Upper HA VAL 31 - HB ILE 32 3.86 20 1.75 1.90 ++++++++++++++++*+++ peak 2148 Upper HG13 ILE 32 - H ASN 33 3.97 10 0.80 1.05 ++ + + ++ *++ + peak 349 Upper HD2 PRO 48 - H GLY 49 4.42 20 1.14 1.18 +++++++++++++++++++* peak 1556 Upper QD PHE 50 - HB3 GLN 51 3.65 18 1.05 1.41 ++++++++*+++ ++ ++++ peak 172 Upper H ILE 119 - HA ASN 120 3.81 20 1.07 1.17 ++++++++*+++++++++++ peak 767 VdW N LEU 15 - CD2 LEU 15 3.05 7 0.13 0.53 * ++ + +++ VdW CB LEU 15 - H GLN 16 2.55 7 0.11 0.39 + ++ + + +* VdW CD2 LEU 15 - C LEU 15 3.10 7 0.13 0.41 ++ + +*+ + VdW H ASN 19 - CG ASN 19 2.45 7 0.11 0.25 ++ + + +* + VdW O VAL 20 - N LEU 76 2.75 6 0.15 0.32 + ++ * + + VdW HA ASP 28 - CD PRO 29 2.60 17 0.27 0.31 +++++++*++ +++++++ VdW CG2 ILE 32 - CD1 ILE 32 3.00 18 0.28 0.33 ++++++++*+ + +++++++ VdW CG2 ILE 32 - C ILE 32 2.90 14 0.21 0.30 +++++ + ++* ++ +++ VdW O ASN 33 - HA ASP 37 2.30 12 0.26 0.45 + +++ + * + ++ ++ + VdW N VAL 34 - CG2 VAL 34 2.85 6 0.09 0.25 * ++ + + + VdW O LEU 36 - CB ASP 37 2.90 6 0.15 0.37 + + + * ++ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 +++++++++++++++++*++ VdW CG2 THR 39 - C THR 39 2.90 8 0.17 0.22 ++++* + ++ VdW HD2 PHE 50 - O VAL 64 2.30 6 0.14 0.44 + + *+ + + VdW O GLN 51 - CD1 ILE 63 2.90 10 0.16 0.32 ++ +++ +++ + * VdW N TYR 60 - HD2 PRO 61 2.45 6 0.14 0.27 *++ + ++ VdW CB TYR 60 - CD PRO 61 3.20 15 0.24 0.39 + +++++++ ++ *++++ VdW HA VAL 64 - CD PRO 65 2.60 9 0.20 0.27 ++ + ++ * + ++ VdW CG2 VAL 64 - C VAL 64 2.90 9 0.14 0.24 ++ + + * ++++ VdW N HIS 72 - CD2 HIS 72 3.05 9 0.20 0.30 + + + ++ + *++ VdW CG1 VAL 75 - C VAL 75 2.90 9 0.13 0.32 ++ * + + +++ + VdW CG1 VAL 79 - O VAL 79 2.90 7 0.11 0.48 + * + + ++ + VdW O SER 81 - CB GLU 85 2.90 9 0.16 0.33 * ++ + + + + ++ VdW CG1 VAL 90 - C VAL 90 2.90 6 0.12 0.33 + * + + + + VdW N VAL 100 - CG2 VAL 100 2.85 6 0.12 0.24 +* + + + + VdW N ILE 102 - CG2 ILE 102 2.85 17 0.22 0.25 + +++ +++++++++*+++ VdW CG2 ILE 102 - CD1 ILE 102 3.00 6 0.13 0.24 +++ * + + VdW CG1 ILE 102 - C ILE 102 2.90 19 0.30 0.33 +++++ ++++++++++*+++ VdW HG12 ILE 102 - C ILE 102 2.50 18 0.26 0.37 +++++ ++ ++++*++++++ VdW HG12 ILE 102 - N VAL 103 2.45 17 0.26 0.36 +++++ ++ + +++++++*+ VdW CD1 ILE 102 - C ILE 102 3.10 6 0.16 0.32 + +* ++ + VdW H GLU 105 - CG GLU 105 2.55 7 0.11 0.32 ++ + + * ++ VdW CG2 ILE 119 - C ILE 119 2.90 13 0.23 0.33 +++*+ ++++ + + + + VdW CG TRP 135 - C TRP 135 2.90 8 0.16 0.25 *+ + + + + ++ VdW CG2 ILE 144 - C ILE 144 2.90 16 0.25 0.33 +++ + *+++ + +++++++ VdW CG2 ILE 150 - C ILE 150 2.90 20 0.33 0.33 +++++++++++++++++*++ VdW N GLU 152 - HG2 GLU 152 2.45 11 0.12 0.23 + ++ * ++ + ++++ Angle PHI HIS 18 -140.00 -116.00 12 4.54 9.80 + ++ +++ +++++* Angle PSI HIS 18 139.00 159.00 13 7.18 13.98 +++++++* ++ +++ Angle PSI VAL 20 124.00 144.00 6 3.73 9.99 + * + + + + Angle PHI VAL 31 -76.00 -56.00 16 6.73 10.97 + ++ ++++++++++* ++ Angle PSI ASN 33 -52.00 -32.00 10 5.68 14.05 ++ + + + +++* + Angle PHI VAL 34 -81.00 -61.00 20 11.65 18.32 ++*+++++++++++++++++ Angle PHI MET 35 -78.00 -58.00 9 4.53 11.19 + * + + + + ++ + Angle PSI MET 35 -35.00 -15.00 9 4.95 12.88 +++++ * + + + Angle PHI LEU 36 -115.00 -83.00 7 4.28 14.01 +++ + * + + Angle PHI THR 39 -125.00 -97.00 9 4.81 8.35 +++* + + +++ Angle PSI THR 39 120.00 150.00 19 11.45 20.98 ++++++*++++++++++ ++ Angle PSI PRO 40 116.00 150.00 20 7.25 9.10 ++++++*+++++++++++++ Angle PSI GLU 41 100.00 140.00 9 5.20 7.08 + ++++ + +*+ Angle PHI SER 44 -115.00 -77.00 19 11.17 15.24 +++++++++++++*+++++ Angle PSI LEU 47 94.00 144.00 18 9.20 15.64 +*+ ++++ +++++++++++ Angle PSI PRO 48 133.00 151.00 19 8.65 16.85 ++++++++*++++++++++ Angle PHI ILE 63 -151.00 -129.00 6 3.84 11.63 + *++ + + Angle PSI SER 81 -48.00 -28.00 10 4.70 10.77 ++ * + + ++ + ++ Angle PHI ASP 82 -77.00 -57.00 6 5.15 27.44 + * ++++ Angle PSI ASN 86 -49.00 -29.00 19 8.96 13.93 ++++++ *++++++++++++ Angle PSI VAL 98 130.00 160.00 11 4.50 6.87 + +* +++++ ++ + Angle PSI GLU 105 -55.00 -35.00 20 10.51 14.67 ++++++++*+++++++++++ Angle PSI ALA 112 118.00 144.00 8 4.46 15.33 +*+ + + + + + Angle PHI VAL 113 -146.00 -126.00 10 4.63 11.48 + +* + + +++ ++ Angle PSI MET 117 113.00 151.00 7 4.05 9.60 + + +* ++ + Angle PSI TRP 118 113.00 153.00 10 4.61 11.92 ++++ * + ++ + + Angle PHI ILE 119 -78.00 -50.00 20 13.66 22.22 +++++*++++++++++++++ Angle PHI ASN 120 -107.00 -79.00 6 4.09 11.39 * + ++ + + Angle PSI LYS 136 -49.00 -29.00 12 6.19 15.70 ++ +++ + + +++*+ Angle PSI ARG 137 -51.00 -31.00 15 8.22 17.12 ++++ ++* ++ ++++++ Angle PSI HIS 139 -37.00 5.00 6 3.23 8.32 ++ *+ ++ Angle PHI LYS 149 -74.00 -54.00 20 8.33 9.60 ++++++++++++*+++++++ Angle PSI GLU 152 -51.00 -31.00 18 6.40 10.15 + +++++++ +++++++*++ 7 violated distance constraints. 33 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 11.64 +/- 1.55 A (10.02..16.55 A) Average heavy atom RMSD to mean : 11.97 +/- 1.55 A (10.34..16.72 A)