Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 63.87 8 0.0664 1.21 45 44.4 0.39 39 4.3584 17.55 2 64.98 6 0.0685 1.39 33 41.6 0.33 33 4.3944 20.71 3 66.53 10 0.0691 1.13 35 41.5 0.37 36 4.6733 24.88 4 66.94 9 0.0692 1.19 42 44.0 0.41 34 4.1032 19.47 5 67.01 7 0.0681 1.40 47 45.1 0.81 27 3.9954 17.20 6 67.25 6 0.0682 1.40 43 44.4 0.75 35 4.1421 18.71 7 67.30 9 0.0703 1.43 34 42.3 0.46 34 4.1986 20.19 8 67.33 8 0.0678 1.53 48 43.6 0.63 31 4.1613 18.90 9 67.46 8 0.0700 1.44 38 43.6 0.39 39 4.1499 17.36 10 67.61 10 0.0691 1.39 50 46.1 0.55 34 4.1225 21.91 11 68.00 9 0.0684 1.35 43 45.6 0.42 36 4.5805 22.06 12 68.06 10 0.0684 1.39 41 43.1 0.64 30 4.7807 25.88 13 68.25 8 0.0688 1.34 44 44.7 0.42 37 4.6318 25.12 14 69.79 9 0.0707 1.80 43 46.1 0.45 31 4.2043 17.40 15 70.20 9 0.0712 1.40 40 45.9 0.41 40 4.2888 18.33 16 70.86 3 0.0700 1.16 44 46.5 0.46 46 4.9852 21.57 17 70.96 10 0.0703 1.32 48 48.8 0.44 34 4.3146 21.50 18 71.06 8 0.0698 1.37 59 50.0 0.44 35 4.2416 21.52 19 71.11 14 0.0721 1.36 50 44.5 0.34 32 4.0950 16.53 20 71.49 9 0.0704 1.27 39 46.9 0.46 39 4.7283 28.01 Ave 68.30 9 0.0693 1.36 43 44.9 0.48 35 4.3575 20.74 +/- 2.08 2 0.0013 0.14 6 2.1 0.13 4 0.2696 3.15 Min 63.87 3 0.0664 1.13 33 41.5 0.33 27 3.9954 16.53 Max 71.49 14 0.0721 1.80 59 50.0 0.81 46 4.9852 28.01 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 4.24 20 1.07 1.27 +++++++++++++++++++* peak 706 Upper HB2 ASN 19 - QG2 VAL 20 3.58 18 1.00 1.08 +++++++++++++ ++*++ peak 3801 Upper QG1 VAL 64 - HG2 PRO 65 3.84 9 0.68 1.38 + +* + + ++ + + peak 4550 Upper HA ASN 86 - HG LEU 87 4.31 13 0.95 1.11 ++* ++++++++ ++ peak 3077 Upper HA GLU 96 - HB ILE 119 4.66 7 0.81 1.06 + +* ++ + + peak 1848 HD3 ARG 54 - H CYS 62 Upper H ASN 107 - H SER 108 2.87 16 1.20 1.44 +++++++*++++++ ++ peak 424 Upper HB3 GLU 109 - HA LYS 110 3.74 8 0.74 1.21 * ++ + +++ + peak 801 Upper HZ2 TRP 118 - H ILE 119 4.09 19 1.05 1.25 +++++++++++++++ +*++ peak 541 Upper H LYS 149 - HB ILE 150 3.28 14 0.91 0.94 + ++ ++ +++++ ++*+ peak 1845 VdW N PHE 21 - O LYS 114 2.75 6 0.16 0.32 + + + + + * VdW HA ASP 28 - CD PRO 29 2.60 19 0.24 0.30 +++ +*++++++++++++++ VdW N VAL 34 - CG2 VAL 34 2.85 9 0.12 0.24 + + *++ +++ + VdW H VAL 34 - CG2 VAL 34 2.55 10 0.18 0.33 + + *++ +++++ VdW HG3 MET 35 - C MET 35 2.50 6 0.13 0.46 ++ * ++ + VdW O LEU 36 - CB ASP 37 2.90 20 0.34 0.46 +++++++++++++++*++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 ++++++++++*+++++++++ VdW CG2 THR 39 - C THR 39 2.90 19 0.23 0.25 ++*++++++++++++++++ VdW CG2 ILE 42 - C ILE 42 2.90 6 0.09 0.27 ++ +* ++ VdW CG1 VAL 43 - C VAL 43 2.90 13 0.20 0.33 + +++ ++++++ *++ VdW CA LEU 47 - CD2 LEU 47 3.00 7 0.11 0.23 + + * ++ + + VdW HB3 PHE 50 - CG2 ILE 63 2.60 7 0.15 0.32 + + +++ * + VdW O LEU 59 - CB TYR 60 2.90 6 0.11 0.60 + ++* + + VdW CB VAL 64 - HD2 PRO 65 2.60 8 0.10 0.26 + + + + ++ * + VdW HB VAL 64 - HD2 PRO 65 2.00 9 0.11 0.30 + *+ + + ++ + + VdW CG1 VAL 64 - C VAL 64 2.90 11 0.18 0.33 + +++* + + + + + + VdW CG2 VAL 64 - C VAL 64 2.90 9 0.13 0.29 + ++ * + ++ + + VdW CG2 VAL 64 - HD2 PRO 65 2.60 6 0.13 0.35 + + + * + + VdW N HIS 72 - CD2 HIS 72 3.05 12 0.20 0.39 +++ ++ +*++ +++ VdW N VAL 75 - CG1 VAL 75 2.85 11 0.14 0.24 ++++ ++ + *+ ++ VdW CG2 VAL 75 - C VAL 75 2.90 12 0.19 0.33 ++++ ++ ++ *+ ++ VdW CG1 VAL 79 - C VAL 79 2.90 7 0.15 0.33 + + + + * ++ VdW CG1 VAL 90 - C VAL 90 2.90 6 0.09 0.30 + * + + + + VdW CG1 VAL 90 - N GLU 91 3.05 9 0.13 0.30 + + + * + ++ ++ VdW CG1 VAL 98 - CE MET 117 3.20 11 0.15 0.29 + ++ + *+ ++++ + VdW CG2 THR 99 - O THR 99 2.90 16 0.24 0.32 + +++++++++ ++*+++ VdW CG1 VAL 103 - C VAL 103 2.90 10 0.14 0.29 + + +++++ *+ + VdW O ARG 104 - O ASN 107 2.60 14 0.22 0.44 + ++++++++++++ * VdW HB2 ASN 107 - N SER 108 2.45 6 0.16 0.24 + + + + * + VdW HB2 ASN 107 - H SER 108 1.95 8 0.17 0.46 + + + ++++ * VdW O SER 108 - O GLU 109 2.60 6 0.14 0.30 + ++ + +* VdW CG2 THR 115 - C THR 115 2.90 14 0.20 0.31 + + + +++++* +++++ VdW HA TRP 118 - HE3 TRP 118 2.00 6 0.17 0.37 + ++ * + + VdW O ASN 120 - C LYS 121 2.80 14 0.25 0.44 + +++++++++++ + * VdW HA ASP 123 - CD PRO 124 2.60 7 0.13 0.30 +++ * + + + VdW CG LYS 142 - C LYS 142 2.90 13 0.16 0.23 +++++++ + *+ + ++ VdW CG2 ILE 144 - C ILE 144 2.90 15 0.25 0.33 ++++++ +*++ ++++ + VdW CG2 THR 146 - C THR 146 2.90 10 0.19 0.30 ++ ++ +++ + +* VdW CG2 ILE 150 - C ILE 150 2.90 20 0.30 0.33 +++++++*++++++++++++ VdW N GLU 152 - HG2 GLU 152 2.45 10 0.12 0.25 + +++ ++++ + * VdW N GLU 152 - HG3 GLU 152 2.45 10 0.12 0.25 ++ + + +*+ ++ + Angle PSI LEU 17 123.00 153.00 16 8.17 14.22 ++++ ++++ + +*++++ + Angle PHI VAL 20 -132.00 -112.00 18 7.18 10.33 ++ +++++++++*++++++ Angle PSI PHE 21 124.00 148.00 9 3.44 7.74 +++++ + + + * Angle PHI VAL 31 -77.00 -57.00 16 7.00 11.05 +*++++++ ++ ++++++ Angle PSI VAL 31 -54.00 -30.00 10 4.87 7.80 + + + +*+++ + + Angle PSI VAL 34 -51.00 -31.00 12 5.14 8.01 ++++ + ++ + ++* + Angle PSI MET 35 -35.00 -15.00 18 9.08 15.98 * +++++++++++++++ ++ Angle PHI LEU 36 -115.00 -83.00 19 8.97 13.82 ++*+ +++++++++++++++ Angle PSI LEU 36 -34.00 10.00 20 15.19 21.52 +++++++++++++++++*++ Angle PSI THR 39 120.00 150.00 19 10.10 14.36 ++++++*+++ +++++++++ Angle PSI PRO 40 116.00 150.00 20 9.44 12.52 +++++++++++++++++*++ Angle PHI VAL 43 -130.00 -110.00 10 4.76 8.44 +++++ + *+ ++ Angle PHI ALA 45 -143.00 -123.00 7 5.53 12.94 + + + * +++ Angle PSI ALA 45 133.00 159.00 11 5.61 10.36 ++ +++ ++ ++ +* Angle PSI THR 46 118.00 138.00 6 3.84 7.60 ++ + ++ * Angle PSI LEU 47 94.00 144.00 13 5.99 13.67 * ++++ +++++++ + Angle PSI PHE 53 136.00 168.00 7 4.09 12.06 + + + +*+ + Angle PHI ARG 54 -158.00 -90.00 13 6.56 14.48 + + + *++ + ++++++ Angle PSI CYS 62 148.00 170.00 18 10.13 17.40 +++++ + +++++*++++++ Angle PHI ILE 63 -151.00 -129.00 18 11.24 19.47 +++*+ + ++++++++++++ Angle PSI ILE 63 146.00 170.00 14 6.04 11.77 +++++ + +++* + ++ + Angle PSI LEU 84 -51.00 -31.00 13 5.98 13.71 + ++ ++ + *+++ +++ Angle PSI ASN 86 -49.00 -29.00 8 4.39 9.53 + *+ ++ ++ + Angle PHI ALA 89 -75.00 -55.00 6 4.12 8.37 ++ ++* + Angle PHI GLU 91 -77.00 -57.00 12 5.95 12.15 ++++ + * +++ + ++ Angle PSI GLU 91 -45.00 -23.00 11 5.40 10.37 + +++*+ + +++ + Angle PHI ASN 93 -85.00 -59.00 8 4.72 8.11 + *+ ++ +++ Angle PHI ARG 97 -112.00 -88.00 7 4.42 10.13 +++ +++ * Angle PHI VAL 98 -133.00 -111.00 7 3.92 8.63 + ++ ++ * + Angle PSI VAL 98 130.00 160.00 20 12.47 20.22 ++*+++++++++++++++++ Angle PHI THR 99 -111.00 -87.00 14 6.48 11.34 +++*++ ++++++++ Angle PSI ILE 102 143.00 165.00 8 3.60 8.34 + + + + ++ * + Angle PHI SER 108 -88.00 -50.00 17 10.99 28.01 ++ ++++++++++++++ * Angle PHI LYS 110 -109.00 -67.00 13 5.64 10.64 ++ ++++++ + *+++ Angle PSI ALA 112 118.00 144.00 15 8.31 13.65 +++ +*++++++++++ Angle PSI MET 117 116.00 154.00 18 15.89 25.88 ++++++++ ++*++ +++++ Angle PHI TRP 118 -129.00 -69.00 20 17.29 25.12 ++++++++++++*+++++++ Angle PHI ILE 119 -72.00 -52.00 17 9.23 17.55 *+++ ++++ +++++ ++++ Angle PSI ASN 120 -9.00 11.00 8 5.81 16.53 ++ + + + +*+ Angle PSI GLU 129 128.00 150.00 6 2.68 8.04 + ++ + + * Angle PHI LYS 136 -73.00 -53.00 6 2.76 6.79 + * + + ++ Angle PHI THR 146 -80.00 -60.00 6 4.09 9.50 ++ * + + + Angle PHI LYS 149 -74.00 -54.00 20 10.08 12.34 ++++++++++++++*+++++ Angle PHI GLU 152 -76.00 -56.00 9 5.62 10.26 ++ * + + + + ++ 9 violated distance constraints. 44 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 1.03 +/- 0.20 A (0.71..1.51 A; 20 structures) Average heavy atom RMSD to mean : 1.62 +/- 0.19 A (1.25..2.12 A; 20 structures)