Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 53.38 6 0.0820 1.18 46 37.6 0.40 25 3.4826 17.37 2 56.38 4 0.0829 1.16 47 43.7 0.43 26 3.5506 14.99 3 57.47 6 0.0840 1.22 35 37.6 0.39 30 4.6653 22.74 4 58.47 6 0.0851 1.21 45 41.4 0.42 29 3.9859 22.94 5 58.93 6 0.0840 1.45 46 42.6 0.42 37 4.2840 20.35 6 59.20 6 0.0832 1.22 49 41.9 0.47 39 4.6729 23.07 7 59.30 6 0.0862 1.36 42 40.3 0.36 35 3.9890 12.94 8 59.47 5 0.0849 1.18 52 44.1 0.45 28 3.7123 14.93 9 60.06 7 0.0850 1.46 53 44.4 0.47 31 3.9244 16.04 10 60.77 6 0.0879 2.01 50 41.3 0.39 29 3.6592 12.20 11 61.09 3 0.0862 1.16 51 47.3 0.45 28 3.5081 13.97 12 61.41 4 0.0850 1.18 54 46.9 0.47 35 4.0603 13.98 13 61.66 7 0.0870 1.16 52 46.1 0.44 34 3.8128 14.99 14 61.84 7 0.0898 2.17 47 39.3 0.37 22 3.5298 14.77 15 61.91 6 0.0866 1.19 65 44.9 0.46 27 3.4904 16.65 16 62.06 6 0.0884 1.14 39 43.9 0.40 36 3.7408 12.33 17 63.97 8 0.0897 2.14 43 42.9 0.42 37 3.9230 17.15 18 64.17 6 0.0904 2.04 53 43.7 0.43 28 3.4470 13.38 19 64.30 6 0.0901 2.05 42 41.2 0.63 34 3.9260 15.04 20 64.60 7 0.0894 1.28 51 46.0 0.65 27 3.4833 13.21 Ave 60.52 6 0.0864 1.45 48 42.9 0.45 31 3.8424 16.15 +/- 2.77 1 0.0025 0.38 6 2.7 0.07 5 0.3582 3.40 Min 53.38 3 0.0820 1.14 35 37.6 0.36 22 3.4470 12.20 Max 64.60 8 0.0904 2.17 65 47.3 0.65 39 4.6729 23.07 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QB ALA 45 - QG2 THR 46 2.85 20 1.14 1.28 +++++++++++++++++++* peak 289 Upper HD2 PRO 48 - H GLY 49 4.42 20 1.14 1.19 +++++++++++++++++*++ peak 1556 Upper HA VAL 100 - H ILE 102 3.84 12 0.93 1.21 + *+ + ++ ++++ + + peak 2257 QD1 LEU 59 - HD3 ARG 97 Upper QG2 VAL 103 - H ARG 104 3.09 7 0.83 1.00 + * + +++ + peak 4 Upper H ILE 119 - HA ASN 120 3.81 20 1.15 1.24 +++++++++++++*++++++ peak 767 VdW CA LEU 15 - CD1 LEU 15 3.00 6 0.10 0.26 + + +* + + VdW HA LEU 15 - CD1 LEU 15 2.60 8 0.15 0.42 + *+ ++ + ++ VdW CB LEU 15 - H GLN 16 2.55 6 0.09 0.37 + *+++ + VdW CB LEU 17 - H HIS 18 2.55 10 0.18 0.40 *+ ++ +++ + ++ VdW HB2 HIS 18 - O VAL 79 2.30 6 0.11 0.43 +* + + + + VdW N ASN 19 - ND2 ASN 19 2.90 12 0.17 0.33 +++++ + +++ +* + VdW HA ASN 19 - O LEU 76 2.30 8 0.17 0.30 + + +++ *+ + VdW N TYR 23 - CG TYR 23 2.85 6 0.15 0.21 + *+ + + + VdW HA ASP 28 - CD PRO 29 2.60 19 0.28 0.31 +++++++++++++++ +*++ VdW O VAL 31 - CG1 VAL 34 2.90 11 0.14 0.32 + + ++++ *+++ + VdW CG2 ILE 32 - CD1 ILE 32 3.00 19 0.28 0.33 ++++++++++ ++++*++++ VdW O ASN 33 - CA ASP 37 2.90 9 0.20 0.31 ++++*+++ + VdW N VAL 34 - CG2 VAL 34 2.85 8 0.10 0.25 + + ++ + + +* VdW H VAL 34 - CG2 VAL 34 2.55 8 0.11 0.33 + + ++ + + +* VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++++++*+++++ VdW CG2 THR 39 - C THR 39 2.90 15 0.20 0.24 + + +++*++ + ++++++ VdW CG2 ILE 42 - CD1 ILE 42 3.00 6 0.08 0.26 ++ + ++ * VdW N VAL 43 - CG2 VAL 43 2.85 6 0.09 0.24 *++ + + + VdW CA LEU 47 - CD2 LEU 47 3.00 7 0.08 0.25 + + * + + ++ VdW HG LEU 47 - O LEU 47 2.30 6 0.11 0.32 *++ + + + VdW CD1 LEU 47 - C LEU 47 3.10 6 0.11 0.41 + ++ + * + VdW CD2 LEU 47 - C LEU 47 3.10 6 0.12 0.45 + + * + + + VdW HD1 PHE 50 - O VAL 64 2.30 6 0.09 0.37 ++ +++ * VdW HD2 PHE 50 - O VAL 64 2.30 9 0.14 0.37 ++ ++++ +* + VdW N GLN 51 - O VAL 64 2.75 9 0.20 0.45 ++ ++ + * + + + VdW CB TYR 60 - CD PRO 61 3.20 7 0.11 0.36 ++ + + + + * VdW CG2 ILE 63 - C ILE 63 2.90 6 0.15 0.33 + + * + ++ VdW HA VAL 64 - CD PRO 65 2.60 12 0.18 0.27 ++ + + +*+++ ++ + VdW N HIS 72 - CD2 HIS 72 3.05 18 0.31 0.39 +++*++++++++ ++ ++++ VdW CG1 VAL 75 - C VAL 75 2.90 11 0.17 0.32 ++ + +++ ++*+ + VdW CG1 VAL 79 - O VAL 79 2.90 12 0.16 0.35 +++ +++++ + * ++ VdW O THR 80 - N LEU 84 2.75 7 0.20 0.33 + + + + +*+ VdW CG1 VAL 90 - C VAL 90 2.90 14 0.23 0.31 +++++ +++*+++ ++ VdW CG2 THR 99 - C THR 99 2.90 7 0.18 0.23 + + ++++ * VdW N VAL 100 - O VAL 113 2.75 18 0.26 0.35 +++++ +++++++++++*+ VdW CG2 VAL 100 - C VAL 100 2.90 6 0.11 0.25 * + + + + + VdW HA2 GLY 101 - HA ALA 112 2.00 10 0.17 0.26 + + + ++* +++ + VdW N ILE 102 - CG2 ILE 102 2.85 14 0.20 0.25 ++++ + + + +++ *+++ VdW CG1 ILE 102 - C ILE 102 2.90 18 0.27 0.33 ++++ ++++++++++ *+++ VdW HG12 ILE 102 - C ILE 102 2.50 7 0.17 0.32 ++* + + + + VdW HG12 ILE 102 - N VAL 103 2.45 11 0.19 0.37 + ++ * +++ ++++ VdW CD1 ILE 102 - C ILE 102 3.10 14 0.24 0.42 +++ ++ +++++ *+++ VdW CG2 VAL 113 - C VAL 113 2.90 12 0.20 0.33 +++++ +++ + +*+ VdW CG2 ILE 119 - C ILE 119 2.90 14 0.23 0.33 + + *+ ++++++ +++ + VdW O ASN 120 - C LYS 121 2.80 6 0.11 0.29 + + *+ ++ VdW CG2 ILE 144 - C ILE 144 2.90 17 0.27 0.32 + ++*++++++++++++ + VdW CG2 ILE 150 - C ILE 150 2.90 20 0.33 0.33 ++*+++++++++++++++++ VdW N GLU 152 - HG2 GLU 152 2.45 11 0.13 0.23 + + +* ++ +++ + + Angle PSI HIS 18 139.00 159.00 19 7.23 11.21 +++++*+++++++ ++++++ Angle PHI VAL 20 -132.00 -112.00 7 4.12 7.98 ++ + + +* + Angle PHI VAL 31 -76.00 -56.00 20 12.25 22.94 +++*++++++++++++++++ Angle PHI VAL 34 -81.00 -61.00 11 6.19 13.24 ++*++ ++ + + ++ Angle PSI VAL 34 -51.00 -31.00 9 3.55 10.16 + ++ * + + ++ + Angle PSI MET 35 -35.00 -15.00 11 4.88 11.25 ++ * + + + +++ ++ Angle PHI LEU 36 -115.00 -83.00 7 3.86 7.35 * + + + ++ + Angle PSI THR 39 120.00 150.00 12 7.28 17.37 *+ ++ + +++ ++++ Angle PSI PRO 40 116.00 150.00 19 8.27 13.10 ++ ++*++++++++++++++ Angle PSI GLU 41 100.00 140.00 10 4.46 16.11 * + +++ ++++ + Angle PHI SER 44 -115.00 -77.00 19 9.92 22.74 ++*+++++++++++ +++++ Angle PHI THR 46 -134.00 -92.00 8 4.46 10.71 +++*+ ++ + Angle PSI LEU 47 94.00 144.00 14 6.45 11.03 +++++ + + +*+ ++++ Angle PSI PRO 48 133.00 151.00 14 8.37 17.15 ++ ++ +++++++* ++ Angle PHI GLN 51 -165.00 -141.00 10 4.97 9.50 + + ++ + + +++* Angle PHI ILE 63 -151.00 -129.00 7 4.14 9.89 + +* + ++ + Angle PSI LYS 74 142.00 168.00 13 5.59 10.91 ++ ++ *+++++ +++ Angle PSI SER 81 -48.00 -28.00 13 5.62 8.88 ++ + +*+++ +++ ++ Angle PSI ASP 82 -52.00 -32.00 16 9.31 14.99 + ++ ++++++* ++++++ Angle PHI GLU 83 -78.00 -58.00 10 5.39 14.19 + ++ + +++ * + + Angle PHI LEU 84 -73.00 -53.00 6 4.13 6.14 +++ + *+ Angle PSI VAL 98 130.00 160.00 10 6.22 23.07 + +*++ + ++ ++ Angle PHI ILE 102 -142.00 -112.00 16 7.97 14.19 + +*+ ++++++++++ + + Angle PSI VAL 103 108.00 152.00 7 4.73 16.65 + + +* +++ Angle PSI GLU 105 -55.00 -35.00 7 3.81 12.44 *+ ++ + + + Angle PHI LYS 110 -109.00 -67.00 8 4.08 13.01 + + + + + ++* Angle PSI ALA 112 118.00 144.00 13 6.73 12.47 +++++++ ++ + + + * Angle PHI VAL 113 -146.00 -126.00 9 4.03 11.22 + * + ++++++ Angle PSI MET 117 113.00 151.00 6 3.96 9.34 ++ + ++ * Angle PSI TRP 118 113.00 153.00 7 3.26 9.34 + + *+ + + + Angle PHI ILE 119 -78.00 -50.00 20 11.65 14.99 +*++++++++++++++++++ Angle PSI ASN 120 -9.00 11.00 9 4.93 9.62 * +++ + + +++ Angle PSI GLU 134 -50.00 -30.00 20 8.73 9.56 +++++++++++++++*++++ Angle PHI THR 146 -81.00 -61.00 20 8.68 10.21 +++++++++++++++*++++ Angle PHI PHE 147 -76.00 -56.00 20 7.84 9.17 +++++++++++++++++++* Angle PHI LYS 149 -74.00 -54.00 20 9.81 12.20 ++++++++++++++++*+++ Angle PSI GLU 152 -51.00 -31.00 20 6.55 7.69 +++*++++++++++++++++ 5 violated distance constraints. 37 violated angle constraints. RMSDs for residues 18..164: Average backbone RMSD to mean : 6.94 +/- 3.01 A (3.87..17.25 A) Average heavy atom RMSD to mean : 7.17 +/- 2.90 A (4.27..17.15 A)